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

• ChemBase编号: 748901
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(SCCc2ccccc2)nnc1CNC(=O)c1cocc1)C
• InChI: InChI=1S/C20H24N4O2S/c1-15(2)13-24-18(12-21-19(25)17-8-10-26-14-17)22-23-20(24)27-11-9-16-6-4-3-5-7-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,21,25)
• InChIKey: OGYSDFFOVXDKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5962994
• LogD (pH = 7.4): 3.5963278
• Log P: 3.5963283
• 摩尔折射率: 109.947 cm^3
• 极化性: 40.96301 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.9
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8