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

• ChemBase编号: 750463
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C21H25N5O2S/c1-15(2)13-26-19(12-23-20(27)17-4-6-18(28-3)7-5-17)24-25-21(26)29-14-16-8-10-22-11-9-16/h4-11,15H,12-14H2,1-3H3,(H,23,27)
• InChIKey: JNMHBWSJQOWGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6801698
• LogD (pH = 7.4): 2.7904186
• Log P: 2.792078
• 摩尔折射率: 116.9849 cm^3
• 极化性: 43.94408 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: 1.73
• LOG S: -5.28
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7