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

• ChemBase编号: 718294
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccco2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C23H28N4O3S/c1-29-19-11-9-18(10-12-19)27-21(13-14-24-22(28)20-8-5-15-30-20)25-26-23(27)31-16-17-6-3-2-4-7-17/h5,8-12,15,17H,2-4,6-7,13-14,16H2,1H3,(H,24,28)
• InChIKey: LQYXQYVIESFSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.110448
• LogD (pH = 7.4): 4.1104746
• Log P: 4.110475
• 摩尔折射率: 133.7172 cm^3
• 极化性: 47.267784 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: 3.61
• LOG S: -6.89
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8