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

• ChemBase编号: 531578
• 分子式: C22H24FN5OS
• 平均质量: 425.5222632
• 单一同位素质量: 425.16855963
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccccn2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C22H24FN5OS/c23-17-9-11-18(12-10-17)28-20(14-25-21(29)19-8-4-5-13-24-19)26-27-22(28)30-15-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H,25,29)
• InChIKey: ZNNFAXAKRFURMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.384647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2817354
• LogD (pH = 7.4): 4.2817664
• Log P: 4.281767
• 摩尔折射率: 127.8512 cm^3
• 极化性: 44.80168 Å^3
• 极化表面积: 72.7 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: 4.27
• LOG S: -7.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7