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

• ChemBase编号: 416536
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1ncc[nH]1)CC1CC1
• InChI: InChI=1S/C23H26N6O2/c1-2-24-22(30)20-18-14-28(12-9-19(18)29(27-20)13-15-7-8-15)23(31)17-6-4-3-5-16(17)21-25-10-11-26-21/h3-6,10-11,15H,2,7-9,12-14H2,1H3,(H,24,30)(H,25,26)
• InChIKey: AOJZLGSHWRAHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.344553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0930673
• LogD (pH = 7.4): 1.639678
• Log P: 1.6586118
• 摩尔折射率: 140.0934 cm^3
• 极化性: 44.528004 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.76
• LOG S: -6.17
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5