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

• ChemBase编号: 720059
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc(cc2)C)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C21H25N5OS/c1-15(2)13-26-19(12-23-20(27)18-6-4-16(3)5-7-18)24-25-21(26)28-14-17-8-10-22-11-9-17/h4-11,15H,12-14H2,1-3H3,(H,23,27)
• InChIKey: FZMMDKPPGQYXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3512623
• LogD (pH = 7.4): 3.4615111
• Log P: 3.4631705
• 摩尔折射率: 115.5629 cm^3
• 极化性: 43.18485 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: 2.03
• LOG S: -6.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7