3-(4-methyl-1,3-thiazol-5-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 584457
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1(ncnc1)c1ccc(CNC(=O)CCc2c(ncs2)C)cc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H17N5OS/c1-12-15(23-11-19-12)6-7-16(22)18-8-13-2-4-14(5-3-13)21-10-17-9-20-21/h2-5,9-11H,6-8H2,1H3,(H,18,22)
• InChIKey: IWQXPVJLQSUJDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5182394
• LogD (pH = 7.4): 1.5186651
• Log P: 1.5186706
• 摩尔折射率: 90.5719 cm^3
• 极化性: 34.227142 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6