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

• ChemBase编号: 718987
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(n2c(ncc2)c2ccncc2)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)n1ccnc1c1ccncc1)C
• InChI: InChI=1S/C15H17N5O/c1-11-14(12(2)20(18-11)9-10-21)19-8-7-17-15(19)13-3-5-16-6-4-13/h3-8,21H,9-10H2,1-2H3
• InChIKey: FAETWFAAHPKXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.405557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22098108
• LogD (pH = 7.4): 0.6034327
• Log P: 0.61219764
• 摩尔折射率: 111.888 cm^3
• 极化性: 31.338646 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.46
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4