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

• ChemBase编号: 664896
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(n(ccn1)CCC1N(CCC1)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H25N5/c1-16-15-18(25-12-4-9-22-25)6-7-19(16)20-21-10-14-24(20)13-8-17-5-3-11-23(17)2/h4,6-7,9-10,12,14-15,17H,3,5,8,11,13H2,1-2H3
• InChIKey: RSPRWIQTDTWVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.73580813
• LogD (pH = 7.4): 0.720707
• Log P: 3.246631
• 摩尔折射率: 112.5097 cm^3
• 极化性: 39.8974 Å^3
• 极化表面积: 38.88 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: 2.65
• LOG S: -2.9
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5