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

• ChemBase编号: 471320
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(2)13-26-19-22-21-17(23(19)3)11-12-20-18(24)10-7-15-5-8-16(25-4)9-6-15/h5-10,14H,11-13H2,1-4H3,(H,20,24)/b10-7+
• InChIKey: SDWVLWWYEUYXFK-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.446687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0274897
• LogD (pH = 7.4): 3.0275466
• Log P: 3.0275476
• 摩尔折射率: 108.9743 cm^3
• 极化性: 40.81957 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.21
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7