N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 450781
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-4-7-18-21-16(13-25-18)19(24)22(3)11-15-10-20-23(12-15)17-9-6-5-8-14(17)2/h5-6,8-10,12-13H,4,7,11H2,1-3H3
• InChIKey: RSQNMCSSCKLFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9077303
• LogD (pH = 7.4): 3.9077632
• Log P: 3.9077637
• 摩尔折射率: 101.4503 cm^3
• 极化性: 38.50472 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: 2.51
• LOG S: -3.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6