5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1H-imidazole

• ChemBase编号: 735658
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2c(ncn2CCCn2c(ncc2)C(C)C)c2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1n(CCCn2ccnc2C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-17(2)22-23-10-13-27(22)11-7-12-28-16-24-20(18-8-5-4-6-9-18)21(28)19-14-25-26(3)15-19/h4-6,8-10,13-17H,7,11-12H2,1-3H3
• InChIKey: CDMQTTIIHVOSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1H-imidazole
• IUPAC传统名: 1-[3-(2-isopropylimidazol-1-yl)propyl]-5-(1-methylpyrazol-4-yl)-4-phenylimidazole
• 别名: 4-{1-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3314276
• LogD (pH = 7.4): 3.279838
• Log P: 3.4400876
• 摩尔折射率: 123.0388 cm^3
• 极化性: 44.89739 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.59
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7