1-benzyl-N,N-dimethyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 757197
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(=O)c2c(oc1)ccc(c2)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C27H28N4O3/c1-18-9-10-24-21(13-18)26(32)20(17-34-24)15-30-12-11-23-22(16-30)25(27(33)29(2)3)28-31(23)14-19-7-5-4-6-8-19/h4-10,13,17H,11-12,14-16H2,1-3H3
• InChIKey: YCJBVSDKYASWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-[(6-methyl-4-oxochromen-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8772986
• LogD (pH = 7.4): 3.289406
• Log P: 3.298265
• 摩尔折射率: 144.1138 cm^3
• 极化性: 49.735695 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5