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

• ChemBase编号: 608388
• 分子式: C27H27N7O2
• 平均质量: 481.54898
• 单一同位素质量: 481.22262314
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(n2nccc2)cc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)n1cccn1)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C27H27N7O2/c35-26(29-16-21-4-1-2-12-28-21)25-23-18-32(15-11-24(23)34(31-25)17-19-5-6-19)27(36)20-7-9-22(10-8-20)33-14-3-13-30-33/h1-4,7-10,12-14,19H,5-6,11,15-18H2,(H,29,35)
• InChIKey: QDQFVPZMOJVGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.051568
• LogD (pH = 7.4): 2.0693624
• Log P: 2.0695946
• 摩尔折射率: 147.5836 cm^3
• 极化性: 51.369488 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.839122
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.22
• LOG S: -7.4
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1