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

• ChemBase编号: 460787
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[4-(methylthio)benzoyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.594024
• LogD (pH = 7.4): 2.6117618
• Log P: 2.6119933
• 摩尔折射率: 141.9808 cm^3
• 极化性: 49.178486 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -6.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6