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

• ChemBase编号: 703809
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1ccccn1
• InChI: InChI=1S/C17H16FN5OS/c1-23-15(10-20-16(24)14-4-2-3-9-19-14)21-22-17(23)25-11-12-5-7-13(18)8-6-12/h2-9H,10-11H2,1H3,(H,20,24)
• InChIKey: IGSNQMLDNDALCJ-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.40226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2339523
• LogD (pH = 7.4): 2.2339976
• Log P: 2.2339983
• 摩尔折射率: 96.6219 cm^3
• 极化性: 35.60666 Å^3
• 极化表面积: 72.7 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: 1.31
• LOG S: -5.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6