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

• ChemBase编号: 497230
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(n(nc1c1cnccc1)CCO)C1CN(c2ncccc2)CCC1
• Canonical SMILES: OCCn1nc(nc1C1CCCN(C1)c1ccccn1)c1cccnc1
• InChI: InChI=1S/C19H22N6O/c26-12-11-25-19(22-18(23-25)15-5-3-8-20-13-15)16-6-4-10-24(14-16)17-7-1-2-9-21-17/h1-3,5,7-9,13,16,26H,4,6,10-12,14H2
• InChIKey: CJSVENIXEUPODH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3501257
• LogD (pH = 7.4): 2.2254567
• Log P: 2.269784
• 摩尔折射率: 122.3501 cm^3
• 极化性: 38.090836 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5