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

• ChemBase编号: 663757
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H23N5OS/c1-18-7-9-21(10-8-18)23(30)26-15-22-27-28-24(31-17-20-11-13-25-14-12-20)29(22)16-19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,26,30)
• InChIKey: DXKSJOJSBUDIGF-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-methylbenzamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.050865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8314342
• LogD (pH = 7.4): 3.9416811
• Log P: 3.9433405
• 摩尔折射率: 126.4313 cm^3
• 极化性: 47.25586 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: 2.14
• LOG S: -6.16
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8