1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 343316
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1csc(n1)C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-9(2)5-11-6-13(18(4)17-11)14(19)15-7-12-8-20-10(3)16-12/h6,8-9H,5,7H2,1-4H3,(H,15,19)
• InChIKey: HXIWECZOANFHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.225993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5456387
• LogD (pH = 7.4): 1.546706
• Log P: 1.5467197
• 摩尔折射率: 90.9215 cm^3
• 极化性: 30.026655 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5