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

• ChemBase编号: 378791
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1cocc1
• InChI: InChI=1S/C23H22N4O3S/c1-29-20-9-5-8-19(14-20)27-21(15-24-22(28)18-10-12-30-16-18)25-26-23(27)31-13-11-17-6-3-2-4-7-17/h2-10,12,14,16H,11,13,15H2,1H3,(H,24,28)
• InChIKey: ITYRSYPSEZKXGT-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-3-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.850835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8522975
• LogD (pH = 7.4): 3.852312
• Log P: 3.8523123
• 摩尔折射率: 132.7629 cm^3
• 极化性: 46.460094 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: -6.48
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8