2-(2-{2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase编号: 511992
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c2n(ccn2)CCc2ncccc2)c(n2nccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nccn1CCc1ccccn1
• InChI: InChI=1S/C21H21N5/c1-16-14-17(2)20(19(15-16)26-11-5-9-24-26)21-23-10-13-25(21)12-7-18-6-3-4-8-22-18/h3-6,8-11,13-15H,7,12H2,1-2H3
• InChIKey: MFYUJSJMMGUDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{2-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)pyridine
• 别名: 2-(2-{2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2834704
• LogD (pH = 7.4): 4.021448
• Log P: 4.0411687
• 摩尔折射率: 114.0881 cm^3
• 极化性: 40.279488 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5