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

• ChemBase ID: 711972
• Molecular Formular: C21H24N6O2S
• Molecular Mass: 424.51926
• Monoisotopic Mass: 424.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cscn1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H24N6O2S/c1-14(2)10-27-18-5-7-26(21(29)17-12-30-13-24-17)11-16(18)19(25-27)20(28)23-9-15-4-3-6-22-8-15/h3-4,6,8,12-14H,5,7,9-11H2,1-2H3,(H,23,28)
• InChIKey: JPMYGPCEHIKUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-isobutyl-N-(3-pyridinylmethyl)-5-(1,3-thiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.3381447
• LogD (pH = 7.4): 1.4096595
• Log P: 1.4106733
• Molar Refractivity: 126.3827 cm^3
• Polarizability: 42.8679 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.90311
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.14
• LOG S: -5.12
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1