N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 386546
• Molecular Formular: C21H32N6O2S
• Molecular Mass: 432.58278
• Monoisotopic Mass: 432.23074529
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1nccs1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C21H32N6O2S/c1-3-26-8-4-5-16(26)13-23-21(28)20-17-14-25(15-19-22-7-12-30-19)9-6-18(17)27(24-20)10-11-29-2/h7,12,16H,3-6,8-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: YQQFDGLOMILHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3678765
• LogD (pH = 7.4): -0.2733511
• Log P: 0.7843313
• Molar Refractivity: 130.5751 cm^3
• Polarizability: 45.28973 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.27
• LOG S: -2.77
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7