1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 820556
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN(c1ccccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCN(c1ccccc1)C)C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)12-15-13-17(22(4)20-15)18(23)19-10-11-21(3)16-8-6-5-7-9-16/h5-9,13-14H,10-12H2,1-4H3,(H,19,23)
• InChIKey: GGKOVCRNFGIVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[methyl(phenyl)amino]ethyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8261108
• LogD (pH = 7.4): 2.8681192
• Log P: 2.868682
• 摩尔折射率: 105.6996 cm^3
• 极化性: 35.281498 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7