1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 460787
• Molecular Formular: C25H27N5O2S
• Molecular Mass: 461.57918
• Monoisotopic Mass: 461.18854613
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(SC)cc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H27N5O2S/c1-33-20-9-7-18(8-10-20)25(32)29-13-11-22-21(16-29)23(28-30(22)15-17-5-6-17)24(31)27-14-19-4-2-3-12-26-19/h2-4,7-10,12,17H,5-6,11,13-16H2,1H3,(H,27,31)
• InChIKey: XKGWAANOVLGMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[4-(methylthio)benzoyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.594024
• LogD (pH = 7.4): 2.6117618
• Log P: 2.6119933
• Molar Refractivity: 141.9808 cm^3
• Polarizability: 49.178486 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -6.97
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6