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

• ChemBase编号: 471224
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13(2)12-25-18-21-20-16(22(18)3)11-19-17(23)10-7-14-5-8-15(24-4)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,19,23)/b10-7+
• InChIKey: BNJWLBOPKRVWOD-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7905037
• LogD (pH = 7.4): 2.7905343
• Log P: 2.7905347
• 摩尔折射率: 104.2749 cm^3
• 极化性: 38.97851 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: 2.12
• LOG S: -5.67
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6