3-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 553000
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(c2c(ncn2CCCO)c2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: OCCCn1cnc(c1c1c(C)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C17H19ClN4O/c1-12-14(17(18)21(2)20-12)16-15(13-7-4-3-5-8-13)19-11-22(16)9-6-10-23/h3-5,7-8,11,23H,6,9-10H2,1-2H3
• InChIKey: PCPRQCLTZCATTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8345048
• LogD (pH = 7.4): 1.9255736
• Log P: 1.9268973
• 摩尔折射率: 103.1459 cm^3
• 极化性: 37.354294 Å^3
• 极化表面积: 55.87 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.2
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5