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

• ChemBase编号: 480488
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(ncc(c1)CN(C(=O)Cc1nc(sc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N4OS/c1-13-6-4-5-7-17(13)22-11-15(9-19-22)10-21(3)18(23)8-16-12-24-14(2)20-16/h4-7,9,11-12H,8,10H2,1-3H3
• InChIKey: ZKDZNRVBZYGTQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.741436
• LogD (pH = 7.4): 2.742807
• Log P: 2.7428246
• 摩尔折射率: 96.2738 cm^3
• 极化性: 36.864014 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: 2.05
• LOG S: -3.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5