2-[5-(4-chloro-1-methyl-1H-indazol-3-yl)-4-phenyl-1H-imidazol-1-yl]ethan-1-ol

• ChemBase编号: 412730
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(c2c(ncn2CCO)c2ccccc2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: OCCn1cnc(c1c1nn(c2c1c(Cl)ccc2)C)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O/c1-23-15-9-5-8-14(20)16(15)18(22-23)19-17(13-6-3-2-4-7-13)21-12-24(19)10-11-25/h2-9,12,25H,10-11H2,1H3
• InChIKey: JKWJVVHFULNOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-1-methyl-1H-indazol-3-yl)-4-phenyl-1H-imidazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(4-chloro-1-methylindazol-3-yl)-4-phenylimidazol-1-yl]ethanol
• 别名: 2-[5-(4-chloro-1-methyl-1H-indazol-3-yl)-4-phenyl-1H-imidazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.4544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.380858
• LogD (pH = 7.4): 3.4246902
• Log P: 3.4252849
• 摩尔折射率: 109.6436 cm^3
• 极化性: 41.281036 Å^3
• 极化表面积: 55.87 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: 1
• Log P: 4.76
• LOG S: -5.84
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 4