5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 509886
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: c1(c2n(cnc2c2ccccc2)C2CC=CC2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1c(ncn1C1CC=CC1)c1ccccc1)Cl)C
• InChI: InChI=1S/C19H19ClN4/c1-13-16(19(20)23(2)22-13)18-17(14-8-4-3-5-9-14)21-12-24(18)15-10-6-7-11-15/h3-9,12,15H,10-11H2,1-2H3
• InChIKey: RJAXMCCQQAPPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(cyclopent-3-en-1-yl)-4-phenylimidazole
• 别名: 5-chloro-4-(1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazol-5-yl)-1,3-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.462844
• LogD (pH = 7.4): 3.5485835
• Log P: 3.5498197
• 摩尔折射率: 109.518 cm^3
• 极化性: 39.482292 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.54
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3