5-cyclopropyl-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 569644
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)C(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(n1cnc(c1C1CC1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4/c1-13(16-10-20-21(2)11-16)22-12-19-17(18(22)15-8-9-15)14-6-4-3-5-7-14/h3-7,10-13,15H,8-9H2,1-2H3
• InChIKey: YPCSFGKTMCGLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-cyclopropyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 4-[1-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.769422
• LogD (pH = 7.4): 3.286892
• Log P: 3.3037665
• 摩尔折射率: 98.9516 cm^3
• 极化性: 34.610443 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.63
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4