2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 430741
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(=O)Nc1nccs1)C)C
• InChI: InChI=1S/C14H19N5O2S/c1-9(2)6-10-7-11(19(3)18-10)13(21)16-8-12(20)17-14-15-4-5-22-14/h4-5,7,9H,6,8H2,1-3H3,(H,16,21)(H,15,17,20)
• InChIKey: VWFVHAZTTZJCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• 别名: 3-isobutyl-1-methyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.612725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2141541
• LogD (pH = 7.4): 1.2139913
• Log P: 1.2142451
• 摩尔折射率: 96.2256 cm^3
• 极化性: 31.386032 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.02
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6