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

• ChemBase编号: 468598
• 分子式: C24H22FN5O3S
• 平均质量: 479.5265832
• 单一同位素质量: 479.14273881
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C24H22FN5O3S/c1-32-20-5-3-4-19(22(20)33-2)23(31)27-14-21-28-29-24(34-15-16-10-12-26-13-11-16)30(21)18-8-6-17(25)7-9-18/h3-13H,14-15H2,1-2H3,(H,27,31)
• InChIKey: DKVWQVFLQXAWAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.627991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0788693
• LogD (pH = 7.4): 3.1891043
• Log P: 3.190764
• 摩尔折射率: 140.0172 cm^3
• 极化性: 49.125095 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.72
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7