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

• ChemBase编号: 824930
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C24H33N5O3/c1-3-27-12-7-10-19(27)16-25-23(30)22-20-17-28(24(31)18-8-5-4-6-9-18)13-11-21(20)29(26-22)14-15-32-2/h4-6,8-9,19H,3,7,10-17H2,1-2H3,(H,25,30)
• InChIKey: IEVHFSOECYRIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-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-benzoyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-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: 13.973187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3912092
• LogD (pH = 7.4): 0.37271056
• Log P: 1.4089677
• 摩尔折射率: 136.3688 cm^3
• 极化性: 47.035473 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.15
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6