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

• ChemBase编号: 792271
• 分子式: C26H26N4O2S2
• 平均质量: 490.64024
• 单一同位素质量: 490.14971809
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)/C=C/c1sccc1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C26H26N4O2S2/c1-30-25(28-29-26(30)34-18-20-10-12-21(32-2)13-11-20)23(17-19-7-4-3-5-8-19)27-24(31)15-14-22-9-6-16-33-22/h3-16,23H,17-18H2,1-2H3,(H,27,31)/b15-14+
• InChIKey: CSBSSTIPJYRCNB-CCEZHUSRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4086514
• LogD (pH = 7.4): 5.408676
• Log P: 5.4086766
• 摩尔折射率: 141.1461 cm^3
• 极化性: 53.13313 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -7.68
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9