N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-2-carboxamide

• ChemBase编号: 618293
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c(C(=O)NC(c2n(cnn2)CC)C)scc1c1ccccc1
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5OS/c1-3-21-10-17-20-14(21)11(2)18-15(22)16-19-13(9-23-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,18,22)
• InChIKey: UHMNTBNUYYHHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-2-carboxamide
• 别名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.522326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9848295
• LogD (pH = 7.4): 1.9849373
• Log P: 1.9849417
• 摩尔折射率: 90.7327 cm^3
• 极化性: 34.719463 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5