1-(diphenylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 491693
• 分子式: C24H22N4OS
• 平均质量: 414.52268
• 单一同位素质量: 414.15143234
• SMILES: n1(nnc(c1)C(=O)NCc1cc(SC)ccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4OS/c1-30-21-14-8-9-18(15-21)16-25-24(29)22-17-28(27-26-22)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,17,23H,16H2,1H3,(H,25,29)
• InChIKey: XWZVSSXTEVFDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[3-(methylthio)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.668404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3417997
• LogD (pH = 7.4): 5.3417797
• Log P: 5.3418
• 摩尔折射率: 133.1884 cm^3
• 极化性: 46.368607 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6