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

• ChemBase编号: 828114
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(CC(=O)N(Cc2ccc(n3nccc3)cc2)C)csc1C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H18N4OS/c1-13-19-15(12-23-13)10-17(22)20(2)11-14-4-6-16(7-5-14)21-9-3-8-18-21/h3-9,12H,10-11H2,1-2H3
• InChIKey: JFMXIJQRVGJWPZ-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-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-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): 2.2279887
• LogD (pH = 7.4): 2.2293851
• Log P: 2.229403
• 摩尔折射率: 91.2326 cm^3
• 极化性: 35.100216 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: 1.55
• LOG S: -2.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5