(2E)-3-(4-methoxyphenyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

• ChemBase编号: 821972
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)/C=C/c2ccc(cc2)OC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C24H26N4O2S/c1-4-14-28-22(26-27-24(28)31-17-20-7-5-6-18(2)15-20)16-25-23(29)13-10-19-8-11-21(30-3)12-9-19/h4-13,15H,1,14,16-17H2,2-3H3,(H,25,29)/b13-10+
• InChIKey: BHGOAZPDWVUMRT-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]prop-2-enamide
• 别名: (2E)-N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.055595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.51535
• LogD (pH = 7.4): 4.5153756
• Log P: 4.515376
• 摩尔折射率: 129.3472 cm^3
• 极化性: 48.333675 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -7.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9