1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 512883
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1(c(ncc1)c1cc(Cn2nccc2)ccc1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H20N6/c1-2-24-15-17(12-22-24)13-23-10-8-20-19(23)18-6-3-5-16(11-18)14-25-9-4-7-21-25/h3-12,15H,2,13-14H2,1H3
• InChIKey: FPHNAWHEJYXPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• 别名: 1-ethyl-4-({2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.190656
• LogD (pH = 7.4): 2.7451115
• Log P: 2.7646964
• 摩尔折射率: 130.7917 cm^3
• 极化性: 37.336433 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.75
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6