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

• ChemBase编号: 599943
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H15FN4O2S/c1-21-14(9-18-15(22)13-3-2-8-23-13)19-20-16(21)24-10-11-4-6-12(17)7-5-11/h2-8H,9-10H2,1H3,(H,18,22)
• InChIKey: OTEVUYGQDYURTI-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]furan-2-carboxamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.85361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1260378
• LogD (pH = 7.4): 2.1260664
• Log P: 2.126067
• 摩尔折射率: 91.5417 cm^3
• 极化性: 33.417152 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -5.37
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6