2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 688662
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(CC(=O)N(Cc2ccc(n3nccc3)cc2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-17(24-14(2)20-13)11-18(23)21(3)12-15-5-7-16(8-6-15)22-10-4-9-19-22/h4-10H,11-12H2,1-3H3
• InChIKey: UVIVLTMLRHLCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1054251
• LogD (pH = 7.4): 2.107338
• Log P: 2.1073623
• 摩尔折射率: 95.9802 cm^3
• 极化性: 36.858498 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: 2.01
• LOG S: -3.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5