1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 544044
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C16H17N5OS/c22-16(17-8-6-14-11-23-12-18-14)15-10-21(20-19-15)9-7-13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,17,22)
• InChIKey: KWLLEFMVPJZUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1949923
• LogD (pH = 7.4): 2.1952598
• Log P: 2.1952815
• 摩尔折射率: 100.2873 cm^3
• 极化性: 33.306347 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7