N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 523380
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H19N5OS/c27-21(18-14-26(25-24-18)12-11-16-7-3-1-4-8-16)22-13-19-20(23-15-28-19)17-9-5-2-6-10-17/h1-10,14-15H,11-13H2,(H,22,27)
• InChIKey: LSHGQYBJJMPGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4980545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.042281
• LogD (pH = 7.4): 4.042281
• Log P: 4.042312
• 摩尔折射率: 120.6584 cm^3
• 极化性: 42.376938 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: 2.93
• LOG S: -6.95
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7