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

• ChemBase编号: 862073
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: [nH]1c(nnc1CNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-11-13(23-10-18-11)7-8-15(22)17-9-14-19-16(21-20-14)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,17,22)(H,19,20,21)
• InChIKey: UGICWWNWSSCTTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.20418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1378434
• LogD (pH = 7.4): 1.13244
• Log P: 1.1383867
• 摩尔折射率: 100.6357 cm^3
• 极化性: 34.23982 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.75
• LOG S: -2.22
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6