1-(cyclopropylmethyl)-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 477798
• Molecular Formular: C24H32N6O3S
• Molecular Mass: 484.61428
• Monoisotopic Mass: 484.22565991
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)C1)CC(C)C)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C24H32N6O3S/c1-15(2)11-29-13-17(9-21(29)31)24(33)28-7-5-19-18(14-28)22(27-30(19)12-16-3-4-16)23(32)26-10-20-25-6-8-34-20/h6,8,15-17H,3-5,7,9-14H2,1-2H3,(H,26,32)
• InChIKey: DNUFNLPWKGWFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7002535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48793238
• LogD (pH = 7.4): 0.48812643
• Log P: 0.48812908
• Molar Refractivity: 140.1069 cm^3
• Polarizability: 48.893436 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -4.4
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7