N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide

• ChemBase编号: 659054
• 分子式: C20H21FN4O3S
• 平均质量: 416.4691432
• 单一同位素质量: 416.13183977
• SMILES: n1(c(nnc1CCNC(=O)c1c(OC)cccc1OC)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C20H21FN4O3S/c1-27-15-5-4-6-16(28-2)18(15)19(26)22-12-11-17-23-24-20(29-3)25(17)14-9-7-13(21)8-10-14/h4-10H,11-12H2,1-3H3,(H,22,26)
• InChIKey: PVCGUFWQRRUCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide
• 别名: N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.381857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0247252
• LogD (pH = 7.4): 3.024753
• Log P: 3.0247538
• 摩尔折射率: 122.2117 cm^3
• 极化性: 42.285397 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: 2.01
• LOG S: -5.86
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5