N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-4-phenylbenzamide

• ChemBase编号: 378772
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)c1ccccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C24H23N5OS/c1-29-22(27-28-24(29)31-17-21-9-5-6-15-25-21)14-16-26-23(30)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-13,15H,14,16-17H2,1H3,(H,26,30)
• InChIKey: WFOZBRJSNCIXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-4-phenylbenzamide
• IUPAC传统名: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-4-phenylbenzamide
• 别名: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.914187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.43976
• LogD (pH = 7.4): 3.463291
• Log P: 3.4636002
• 摩尔折射率: 126.1893 cm^3
• 极化性: 48.70241 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: 1.86
• LOG S: -7.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8