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

• ChemBase编号: 409166
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2C(=O)CCC2)cc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H30N6O3/c35-25-5-3-14-33(25)22-10-8-20(9-11-22)28(37)32-15-12-24-23(18-32)26(31-34(24)17-19-6-7-19)27(36)30-16-21-4-1-2-13-29-21/h1-2,4,8-11,13,19H,3,5-7,12,14-18H2,(H,30,36)
• InChIKey: ICKHZTFBGRWNSN-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.87
• 极化表面积: 100.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.839122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2945861
• LogD (pH = 7.4): 1.3123242
• Log P: 1.3125556
• 摩尔折射率: 150.0961 cm^3
• 极化性: 52.145897 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7