N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N,4-bis(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 569384
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(nc(cs1)C(C)C)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1scc(n1)C(C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)13-9-21-14(17-13)15(20)19(11(3)4)8-12-6-16-18(5)7-12/h6-7,9-11H,8H2,1-5H3
• InChIKey: SOENHEFZQHRJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N,4-bis(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: N,4-diisopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-2-carboxamide
• 别名: N,4-diisopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6081038
• LogD (pH = 7.4): 2.6081834
• Log P: 2.6081843
• 摩尔折射率: 96.0917 cm^3
• 极化性: 31.949078 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.18
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3