N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 750924
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(2)9-16-10-18(23(3)22-16)20(26)21-17-11-19(25)24(13-17)12-15-7-5-4-6-8-15/h10,14-15,17H,4-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: QAHWGSWDIOGHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.522414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3167608
• LogD (pH = 7.4): 2.3168468
• Log P: 2.316848
• 摩尔折射率: 113.0278 cm^3
• 极化性: 39.04359 Å^3
• 极化表面积: 67.23 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: 2.29
• LOG S: -3.78
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6