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

• ChemBase编号: 438187
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(nc2c1cccc2)C)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C28H31N7O2/c1-19-31-23-7-2-3-8-25(23)34(19)15-12-26(36)33-14-11-24-22(18-33)27(32-35(24)17-20-9-10-20)28(37)30-16-21-6-4-5-13-29-21/h2-8,13,20H,9-12,14-18H2,1H3,(H,30,37)
• InChIKey: DDZCJGAQYVHSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-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: 13.839206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9747734
• LogD (pH = 7.4): 1.6503081
• Log P: 1.6741883
• 摩尔折射率: 150.9976 cm^3
• 极化性: 54.26459 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -7.13
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8