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

• ChemBase编号: 599679
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2S/c1-24-17(11-21-18(25)14-5-9-16(26-2)10-6-14)22-23-19(24)27-12-13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: XUINCXSXMHQLLV-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]-4-methoxybenzamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.89099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.90812
• LogD (pH = 7.4): 2.9081488
• Log P: 2.908149
• 摩尔折射率: 105.614 cm^3
• 极化性: 39.007492 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6