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

• ChemBase编号: 420288
• 分子式: C20H22N4OS2
• 平均质量: 398.54488
• 单一同位素质量: 398.12350334
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)/C=C/c1sccc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)/C=C/c1cccs1
• InChI: InChI=1S/C20H22N4OS2/c1-14-7-4-5-8-16(14)13-27-20-23-22-19(24(20)3)15(2)21-18(25)11-10-17-9-6-12-26-17/h4-12,15H,13H2,1-3H3,(H,21,25)/b11-10+
• InChIKey: YBZGCDJYRHJGRH-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.423417
• LogD (pH = 7.4): 4.4234424
• Log P: 4.423443
• 摩尔折射率: 115.1051 cm^3
• 极化性: 42.78808 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -7.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7