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

• ChemBase编号: 474670
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)F)SCc1ncccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C17H16FN5OS/c1-23-15(10-20-16(24)12-5-7-13(18)8-6-12)21-22-17(23)25-11-14-4-2-3-9-19-14/h2-9H,10-11H2,1H3,(H,20,24)
• InChIKey: BMHSDVHYVXFLPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.581437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6982489
• LogD (pH = 7.4): 1.7217551
• Log P: 1.7220639
• 摩尔折射率: 96.5701 cm^3
• 极化性: 35.59972 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: 0.41
• LOG S: -5.72
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6