5-(2,2-dimethylpropanoyl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 511365
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CC
• InChI: InChI=1S/C22H30N4O3/c1-6-26-18-11-12-25(21(28)22(2,3)4)14-17(18)19(24-26)20(27)23-13-15-7-9-16(29-5)10-8-15/h7-10H,6,11-14H2,1-5H3,(H,23,27)
• InChIKey: IDBLIOLNXWNAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethylpropanoyl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,2-dimethylpropanoyl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,2-dimethylpropanoyl)-1-ethyl-N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.483897
• LogD (pH = 7.4): 2.483898
• Log P: 2.4838982
• 摩尔折射率: 124.2027 cm^3
• 极化性: 42.749405 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.68
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4