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

• ChemBase编号: 378992
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)C2CCC2)nnc1SCc1ccncc1
• InChI: InChI=1S/C20H20FN5OS/c21-16-4-6-17(7-5-16)26-18(12-23-19(27)15-2-1-3-15)24-25-20(26)28-13-14-8-10-22-11-9-14/h4-11,15H,1-3,12-13H2,(H,23,27)
• InChIKey: JCMYGPSHIRILLT-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.460369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7644022
• LogD (pH = 7.4): 2.8746343
• Log P: 2.8762968
• 摩尔折射率: 118.4205 cm^3
• 极化性: 41.331295 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: 1.13
• LOG S: -5.59
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7