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

• ChemBase编号: 660597
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(c(c1)OC)OC)OC)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C23H29N5O4S/c1-15(2)13-28-20(26-27-23(28)33-14-16-6-8-24-9-7-16)12-25-22(29)17-10-18(30-3)21(32-5)19(11-17)31-4/h6-11,15H,12-14H2,1-5H3,(H,25,29)
• InChIKey: HICGWCDZLAFLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184312
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3648272
• LogD (pH = 7.4): 2.475076
• Log P: 2.4767354
• 摩尔折射率: 129.9113 cm^3
• 极化性: 49.011597 Å^3
• 极化表面积: 100.39 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: 8
• 质子供体: 1
• Log P: 1.0
• LOG S: -5.36
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7