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

• ChemBase编号: 435166
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC(C)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)13-26-19-22-21-17(23(19)3)11-12-20-18(24)10-9-15-7-5-6-8-16(15)25-4/h5-8,14H,9-13H2,1-4H3,(H,20,24)
• InChIKey: NWDUZKFIMWULIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.946967
• LogD (pH = 7.4): 2.9470234
• Log P: 2.947024
• 摩尔折射率: 107.881 cm^3
• 极化性: 40.990585 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8