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

• ChemBase编号: 435367
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCC(C)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)12-25-18-21-20-16(22(18)3)11-19-17(23)10-9-14-7-5-6-8-15(14)24-4/h5-8,13H,9-12H2,1-4H3,(H,19,23)
• InChIKey: YIXYUAZZDAXHEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3783655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7099807
• LogD (pH = 7.4): 2.7100105
• Log P: 2.7100112
• 摩尔折射率: 103.1816 cm^3
• 极化性: 39.150166 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: 1.59
• LOG S: -5.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7