1-benzyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 633054
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-15-9-10-22-19(11-15)20(17-7-8-17)24-21(26)18-12-23-25(14-18)13-16-5-3-2-4-6-16/h2-6,9-12,14,17,20H,7-8,13H2,1H3,(H,24,26)
• InChIKey: FXZLSBDYISANPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-benzyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.35839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2182488
• LogD (pH = 7.4): 3.2930727
• Log P: 3.294123
• 摩尔折射率: 112.2111 cm^3
• 极化性: 38.421757 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6