2-methyl-4-(4-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 790960
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCN(Cc3ccc(C#CC(O)(C)C)cc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-19(2,26)8-7-15-3-5-16(6-4-15)13-23-9-11-24(12-10-23)18(25)17-20-14-21-22-17/h3-6,14,26H,9-13H2,1-2H3,(H,20,21,22)
• InChIKey: JAIFBEKXOQWPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 8.232573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3576915
• LogD (pH = 7.4): 1.2039577
• Log P: 1.1832995
• 摩尔折射率: 99.6197 cm^3
• 极化性: 37.42929 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.35
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5