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

• ChemBase编号: 732269
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H23N5O2S/c1-31-21-9-7-20(8-10-21)23(30)26-15-22-27-28-24(32-17-19-11-13-25-14-12-19)29(22)16-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H,26,30)
• InChIKey: SJHBPEHHBUJPDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1603415
• LogD (pH = 7.4): 3.2705884
• Log P: 3.2722478
• 摩尔折射率: 127.8533 cm^3
• 极化性: 48.00749 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.45
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8