3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole

• ChemBase编号: 518346
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n(ccn1)C)c1cc(c2nn(cc2)CCn2nccc2)ccc1
• Canonical SMILES: Cn1ccnc1c1cccc(c1)c1ccn(n1)CCn1cccn1
• InChI: InChI=1S/C18H18N6/c1-22-11-8-19-18(22)16-5-2-4-15(14-16)17-6-10-24(21-17)13-12-23-9-3-7-20-23/h2-11,14H,12-13H2,1H3
• InChIKey: RIUYZTWSCUQJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole
• IUPAC传统名: 3-[3-(1-methylimidazol-2-yl)phenyl]-1-[2-(pyrazol-1-yl)ethyl]pyrazole
• 别名: 3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1935916
• LogD (pH = 7.4): 2.7719429
• Log P: 2.7937388
• 摩尔折射率: 125.6711 cm^3
• 极化性: 36.877556 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5