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

• ChemBase编号: 419417
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C23H27FN4O3S/c1-30-14-19-11-12-20(31-19)22(29)25-13-21-26-27-23(32-15-16-5-3-2-4-6-16)28(21)18-9-7-17(24)8-10-18/h7-12,16H,2-6,13-15H2,1H3,(H,25,29)
• InChIKey: ZSXADZMSCVTSCZ-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)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.686064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9695988
• LogD (pH = 7.4): 3.969613
• Log P: 3.9696136
• 摩尔折射率: 134.2156 cm^3
• 极化性: 46.971275 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.48
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8