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

• ChemBase编号: 386092
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cocc2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1n(cnc1c1ccccc1)Cc1cocc1)Cl)C
• InChI: InChI=1S/C19H17ClN4O/c1-13-16(19(20)23(2)22-13)18-17(15-6-4-3-5-7-15)21-12-24(18)10-14-8-9-25-11-14/h3-9,11-12H,10H2,1-2H3
• InChIKey: VOMDOPSAYZSYMU-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-(furan-3-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(furan-3-ylmethyl)-4-phenylimidazole
• 别名: 5-chloro-4-[1-(3-furylmethyl)-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): 3.335817
• LogD (pH = 7.4): 3.4205384
• Log P: 3.4217582
• 摩尔折射率: 109.1142 cm^3
• 极化性: 39.509605 Å^3
• 极化表面积: 48.78 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: 3.32
• LOG S: -4.61
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4