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

• ChemBase编号: 335339
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1ccco1
• InChI: InChI=1S/C23H22N4O3S/c1-29-19-10-5-9-18(15-19)27-21(16-24-22(28)20-11-6-13-30-20)25-26-23(27)31-14-12-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3,(H,24,28)
• InChIKey: IHLRWUOAQLORKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7722988
• LogD (pH = 7.4): 3.772313
• Log P: 3.7723134
• 摩尔折射率: 132.6404 cm^3
• 极化性: 46.46356 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: 3.15
• LOG S: -6.67
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8