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

• ChemBase编号: 443164
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(c2cc(c3c(nn(c3C)C)C)nn2C)nc(nn1CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1c1cc(nn1C)c1c(C)nn(c1C)C)c1ccncc1
• InChI: InChI=1S/C19H22N8O/c1-12-17(13(2)25(3)22-12)15-11-16(26(4)23-15)19-21-18(24-27(19)9-10-28)14-5-7-20-8-6-14/h5-8,11,28H,9-10H2,1-4H3
• InChIKey: BUGDWKJYCJIQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1143862
• LogD (pH = 7.4): 1.1165009
• Log P: 1.1165278
• 摩尔折射率: 160.9733 cm^3
• 极化性: 41.746506 Å^3
• 极化表面积: 99.47 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: 0.86
• LOG S: -2.69
• 极化表面积: 99.47 Å^2
• 可自由旋转的化学键: 5