2-(2-{2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyrazine

• ChemBase编号: 755577
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2n(ccn2)CCc2nccnc2)c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nccn1CCc1nccnc1)n1cccn1
• InChI: InChI=1S/C20H20N6/c1-15-12-16(2)19(26-9-3-5-24-26)18(13-15)20-23-8-11-25(20)10-4-17-14-21-6-7-22-17/h3,5-9,11-14H,4,10H2,1-2H3
• InChIKey: QCGMWFYFGHHKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyrazine
• IUPAC传统名: 2-(2-{2-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)pyrazine
• 别名: 2-(2-{2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3305056
• LogD (pH = 7.4): 2.8094413
• Log P: 2.8234963
• 摩尔折射率: 111.9312 cm^3
• 极化性: 39.358765 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5