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

• ChemBase编号: 543394
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H24N4OS/c1-11(2)15-18-12(3)14(22-15)16(21)19(4)8-6-7-13-9-17-20(5)10-13/h9-11H,6-8H2,1-5H3
• InChIKey: JVQCBVKDEVEGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 2.445831
• LogD (pH = 7.4): 2.4459884
• Log P: 2.4459906
• 摩尔折射率: 101.0279 cm^3
• 极化性: 33.704185 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6