1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 623717
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H20N4O2/c1-13-5-3-4-6-15(13)18(24)7-8-21(12-18)17(23)14-11-19-22-10-9-20(2)16(14)22/h3-6,9-11,24H,7-8,12H2,1-2H3
• InChIKey: WLOGNJAANOAAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-ol
• 别名: 1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.659757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.803097
• LogD (pH = 7.4): 1.803097
• Log P: 1.8030972
• 摩尔折射率: 101.9254 cm^3
• 极化性: 34.207268 Å^3
• 极化表面积: 62.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 62.77 Å^2
• 可自由旋转的化学键: 2