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

• ChemBase编号: 850906
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H23N5O2S/c1-31-21-10-6-5-9-20(21)23(30)26-15-22-27-28-24(32-17-19-11-13-25-14-12-19)29(22)16-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,30)
• InChIKey: BPLVEJPXYGOHNG-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)-2-methoxybenzamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-methoxybenzamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methoxybenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.97138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1603417
• LogD (pH = 7.4): 3.2705884
• Log P: 3.2722478
• 摩尔折射率: 127.8533 cm^3
• 极化性: 48.01019 Å^3
• 极化表面积: 81.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.56
• 极化表面积: 81.93 Å^2