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

• ChemBase编号: 405758
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)NCCc1nnc(n1C)SCC(C)C)OC
• InChI: InChI=1S/C25H30N4O4S/c1-16(2)15-34-25-28-27-22(29(25)3)12-13-26-24(31)18-8-6-17(7-9-18)23(30)20-14-19(32-4)10-11-21(20)33-5/h6-11,14,16H,12-13,15H2,1-5H3,(H,26,31)
• InChIKey: AHWVBKYSLDCKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxybenzoyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 4-(2,5-dimethoxybenzoyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 4-(2,5-dimethoxybenzoyl)-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.377885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8239145
• LogD (pH = 7.4): 3.823971
• Log P: 3.8239717
• 摩尔折射率: 136.2673 cm^3
• 极化性: 51.26619 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.79
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 8