N,4-dimethyl-2-(propan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 327308
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)CCn1cccn1
• InChI: InChI=1S/C14H20N4OS/c1-10(2)13-16-11(3)12(20-13)14(19)17(4)8-9-18-7-5-6-15-18/h5-7,10H,8-9H2,1-4H3
• InChIKey: ONAWQUBYNBKPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[2-(pyrazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7898203
• LogD (pH = 7.4): 1.790006
• Log P: 1.7900084
• 摩尔折射率: 91.1483 cm^3
• 极化性: 30.114622 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.86
• LOG S: -2.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5