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

• ChemBase编号: 784903
• 分子式: C22H24FN5OS
• 平均质量: 425.5222632
• 单一同位素质量: 425.16855963
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C22H24FN5OS/c23-18-6-8-19(9-7-18)28-20(14-25-21(29)17-4-2-1-3-5-17)26-27-22(28)30-15-16-10-12-24-13-11-16/h6-13,17H,1-5,14-15H2,(H,25,29)
• InChIKey: YXOHRNUDLXFRJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.7637725
• Log P: 3.7654343
• 摩尔折射率: 127.6225 cm^3
• 极化性: 45.007458 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
• Acid pKa: 12.58386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6535394

Provided by Chembridge

• Log P: 2.25
• LOG S: -6.25
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1