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

• ChemBase编号: 561636
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(N2C(=O)NCC2)c(cc1)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(c(c1)N1CCNC1=O)C)CC1CC1
• InChI: InChI=1S/C24H30N6O3/c1-3-25-22(31)21-18-14-28(10-8-19(18)30(27-21)13-16-5-6-16)23(32)17-7-4-15(2)20(12-17)29-11-9-26-24(29)33/h4,7,12,16H,3,5-6,8-11,13-14H2,1-2H3,(H,25,31)(H,26,33)
• InChIKey: HKKRZLZMUFVIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0861142
• LogD (pH = 7.4): 1.0861148
• Log P: 1.0861149
• 摩尔折射率: 136.6615 cm^3
• 极化性: 46.37907 Å^3
• 极化表面积: 99.57 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: 1.34
• LOG S: -6.62
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5