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

• ChemBase编号: 550576
• 分子式: C30H31FN4O4S
• 平均质量: 562.6549432
• 单一同位素质量: 562.20500471
• SMILES: n1(c(nnc1CNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F)OC
• InChI: InChI=1S/C30H31FN4O4S/c1-19(2)17-35-27(33-34-30(35)40-18-22-7-5-6-8-25(22)31)16-32-29(37)21-11-9-20(10-12-21)28(36)24-15-23(38-3)13-14-26(24)39-4/h5-15,19H,16-18H2,1-4H3,(H,32,37)
• InChIKey: OJGWBMMVCAGFKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.454107
• LogD (pH = 7.4): 5.4541335
• Log P: 5.454134
• 摩尔折射率: 156.3969 cm^3
• 极化性: 58.679256 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.86
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 9