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

• ChemBase编号: 793308
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)/C=C/c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C23H26N4O2S/c1-16-7-5-6-8-19(16)15-30-23-26-25-22(27(23)3)17(2)24-21(28)14-11-18-9-12-20(29-4)13-10-18/h5-14,17H,15H2,1-4H3,(H,24,28)/b14-11+
• InChIKey: ASKVKHVYFCRYPH-SDNWHVSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3528643
• LogD (pH = 7.4): 4.35289
• Log P: 4.3528905
• 摩尔折射率: 124.6784 cm^3
• 极化性: 46.650936 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -7.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7