2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 521085
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C16H29N5O2S/c1-4-14-17-16(19-18-14)24-11-15(23)21-7-6-20(9-12(2)3)13(10-21)5-8-22/h12-13,22H,4-11H2,1-3H3,(H,17,18,19)
• InChIKey: SSYYNSUGABSXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethanone
• 别名: 2-(4-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-isobutylpiperazin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 8.340344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60617477
• LogD (pH = 7.4): 1.0200671
• Log P: 1.1580687
• 摩尔折射率: 98.873 cm^3
• 极化性: 37.678173 Å^3
• 极化表面积: 85.35 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: 2
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 8