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

• ChemBase编号: 836358
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H30N6O2/c35-26(11-10-20-15-30-24-7-2-1-6-22(20)24)33-14-12-25-23(18-33)27(32-34(25)17-19-8-9-19)28(36)31-16-21-5-3-4-13-29-21/h1-7,13,15,19,30H,8-12,14,16-18H2,(H,31,36)
• InChIKey: NBJNOSFELAMUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.34
• LOG S: -7.28
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 148.9608 cm^3
• 极化性: 53.387653 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.83716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4893029
• LogD (pH = 7.4): 2.5070407
• Log P: 2.5072722