{[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 524250
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: n1(c(nnc1SCC(C)C)CN(C/C=C/c1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C24H30N4OS/c1-19(2)18-30-24-26-25-23(28(24)21-13-8-14-22(16-21)29-4)17-27(3)15-9-12-20-10-6-5-7-11-20/h5-14,16,19H,15,17-18H2,1-4H3/b12-9+
• InChIKey: QJYXYJRBFCHDRO-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-{[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-3-phenyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5021806
• LogD (pH = 7.4): 5.382064
• Log P: 5.420232
• 摩尔折射率: 139.5123 cm^3
• 极化性: 49.69416 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.91
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8