2-{5-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 673786
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(n(nc1c1ccncc1)CCO)CC1N(CCN(C1)C)C
• Canonical SMILES: OCCn1nc(nc1CC1CN(C)CCN1C)c1ccncc1
• InChI: InChI=1S/C16H24N6O/c1-20-7-8-21(2)14(12-20)11-15-18-16(19-22(15)9-10-23)13-3-5-17-6-4-13/h3-6,14,23H,7-12H2,1-2H3
• InChIKey: QHOMALBTHKUVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(1,4-dimethylpiperazin-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.387474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.427567
• LogD (pH = 7.4): -0.6339375
• Log P: 0.2799829
• 摩尔折射率: 111.9714 cm^3
• 极化性: 34.989185 Å^3
• 极化表面积: 70.31 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.22
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5