2-ethyl-5-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 509734
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1(c(c2cnc(nc2)CC)ncc1)Cc1c(n2nccc2)cccc1
• Canonical SMILES: CCc1ncc(cn1)c1nccn1Cc1ccccc1n1cccn1
• InChI: InChI=1S/C19H18N6/c1-2-18-21-12-16(13-22-18)19-20-9-11-24(19)14-15-6-3-4-7-17(15)25-10-5-8-23-25/h3-13H,2,14H2,1H3
• InChIKey: CNQNAPNGQQCPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(1-{[2-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)pyrimidine
• 别名: 2-ethyl-5-{1-[2-(1H-pyrazol-1-yl)benzyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6732368
• LogD (pH = 7.4): 3.0463889
• Log P: 3.0548396
• 摩尔折射率: 107.901 cm^3
• 极化性: 37.682243 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: 1.98
• LOG S: -3.3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5