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

• ChemBase编号: 681394
• 分子式: C20H21FN4O3S
• 平均质量: 416.4691432
• 单一同位素质量: 416.13183977
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCc1ccc(F)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O3S/c1-25-18(23-24-20(25)29-12-13-4-7-15(21)8-5-13)11-22-19(26)14-6-9-16(27-2)17(10-14)28-3/h4-10H,11-12H2,1-3H3,(H,22,26)
• InChIKey: VTTSNARIAFVINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7504487
• LogD (pH = 7.4): 2.7504773
• Log P: 2.7504778
• 摩尔折射率: 112.0772 cm^3
• 极化性: 41.551357 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -6.05
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6