1-(2,3-dimethyl-1H-indol-1-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ol

• ChemBase编号: 311515
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(c(c(c2c1cccc2)C)C)CC(Cn1nc(cc1C)C)O
• Canonical SMILES: OC(Cn1nc(cc1C)C)Cn1c(C)c(c2c1cccc2)C
• InChI: InChI=1S/C18H23N3O/c1-12-9-13(2)21(19-12)11-16(22)10-20-15(4)14(3)17-7-5-6-8-18(17)20/h5-9,16,22H,10-11H2,1-4H3
• InChIKey: ZHZAKMREZSLKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethyl-1H-indol-1-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ol
• IUPAC传统名: 1-(2,3-dimethylindol-1-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
• 别名: 1-(2,3-dimethyl-1H-indol-1-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ol

登记号

• CAS号: 441314-01-8
• MDL号: MFCD02233014

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9359498
• LogD (pH = 7.4): 2.9388075
• Log P: 2.938844
• 摩尔折射率: 100.9282 cm^3
• 极化性: 34.988533 Å^3
• 极化表面积: 42.98 Å^2