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

• ChemBase编号: 635947
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5OS/c28-22(19-15-27(26-25-19)14-12-17-7-3-1-4-8-17)23-13-11-21-24-20(16-29-21)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,28)
• InChIKey: NBWBSNQTGKOLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2200155
• LogD (pH = 7.4): 4.220033
• Log P: 4.220052
• 摩尔折射率: 124.9007 cm^3
• 极化性: 44.219563 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -7.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8