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

• ChemBase编号: 495938
• 分子式: C18H18FN5OS2
• 平均质量: 403.4968232
• 单一同位素质量: 403.09368044
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(CSc1ccccn1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5OS2/c1-24-15(10-21-16(25)12-26-17-4-2-3-9-20-17)22-23-18(24)27-11-13-5-7-14(19)8-6-13/h2-9H,10-12H2,1H3,(H,21,25)
• InChIKey: RZUBUPMGBRNBDY-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]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.503836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.577012
• LogD (pH = 7.4): 2.5798497
• Log P: 2.579889
• 摩尔折射率: 109.0423 cm^3
• 极化性: 40.710526 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -5.95
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8