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

• ChemBase编号: 336415
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(n(nc1c1ccncc1)CCO)Cc1c([nH]nc1C)C
• Canonical SMILES: OCCn1nc(nc1Cc1c(C)n[nH]c1C)c1ccncc1
• InChI: InChI=1S/C15H18N6O/c1-10-13(11(2)19-18-10)9-14-17-15(20-21(14)7-8-22)12-3-5-16-6-4-12/h3-6,22H,7-9H2,1-2H3,(H,18,19)
• InChIKey: ONSZFKIUHHNDEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.125209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7768422
• LogD (pH = 7.4): 0.78124064
• Log P: 0.7812969
• 摩尔折射率: 106.2732 cm^3
• 极化性: 31.548973 Å^3
• 极化表面积: 92.51 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: 0.74
• LOG S: -2.01
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5