5-(3,3-dimethylbutanoyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 342765
• 分子式: C23H39N5O3
• 平均质量: 433.58746
• 单一同位素质量: 433.30529013
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(C)(C)C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CC(C)(C)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H39N5O3/c1-6-26-10-7-8-17(26)15-24-22(30)21-18-16-27(20(29)14-23(2,3)4)11-9-19(18)28(25-21)12-13-31-5/h17H,6-16H2,1-5H3,(H,24,30)
• InChIKey: MEFGZQQJCOSMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-dimethylbutanoyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3,3-dimethylbutanoyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3,3-dimethylbutanoyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.973271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5132208
• LogD (pH = 7.4): 0.25069818
• Log P: 1.286964
• 摩尔折射率: 133.9499 cm^3
• 极化性: 46.87034 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.24
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7