2-{4-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 846437
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(c2n(c3c(nn(c3C)CCO)C)ccn2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: OCCn1nc(c(c1C)n1ccnc1c1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H19ClN6O/c1-11-17(12(2)25(21-11)9-10-26)24-8-7-20-18(24)16-15-13(19)5-4-6-14(15)23(3)22-16/h4-8,26H,9-10H2,1-3H3
• InChIKey: IFITUFJAMCEKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]-3,5-dimethylpyrazol-1-yl}ethanol
• 别名: 2-{4-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.405475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2255096
• LogD (pH = 7.4): 2.265958
• Log P: 2.266503
• 摩尔折射率: 143.7088 cm^3
• 极化性: 40.20298 Å^3
• 极化表面积: 73.69 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 73.69 Å^2
• 可自由旋转的化学键: 4