5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 789634
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(c2n(cnc2c2ccccc2)CC2OCCC2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1n(cnc1c1ccccc1)CC1CCCO1)Cl)C
• InChI: InChI=1S/C19H21ClN4O/c1-13-16(19(20)23(2)22-13)18-17(14-7-4-3-5-8-14)21-12-24(18)11-15-9-6-10-25-15/h3-5,7-8,12,15H,6,9-11H2,1-2H3
• InChIKey: PMKITYWAVCXILZ-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-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• 别名: 5-chloro-1,3-dimethyl-4-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.886516
• LogD (pH = 7.4): 2.9743578
• Log P: 2.9756286
• 摩尔折射率: 110.2429 cm^3
• 极化性: 40.383186 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4