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

• ChemBase编号: 700731
• 分子式: C21H23FN4O2S
• 平均质量: 414.4963232
• 单一同位素质量: 414.15257522
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccoc2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C21H23FN4O2S/c22-17-6-8-18(9-7-17)26-19(12-23-20(27)16-10-11-28-13-16)24-25-21(26)29-14-15-4-2-1-3-5-15/h6-11,13,15H,1-5,12,14H2,(H,23,27)
• InChIKey: ZKVSLBVLSXYMSH-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)furan-3-carboxamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.850885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.25382
• LogD (pH = 7.4): 4.2538342
• Log P: 4.2538342
• 摩尔折射率: 122.8935 cm^3
• 极化性: 42.584103 Å^3
• 极化表面积: 72.95 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: 3.85
• LOG S: -6.84
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7