3-(2-methylphenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 773230
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-9-20-17-15(10-21-23(17)11-13)18(24)22-8-7-19(25,12-22)16-6-4-3-5-14(16)2/h3-6,9-11,25H,7-8,12H2,1-2H3
• InChIKey: BDSCYBHMWBSZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.659757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8841462
• LogD (pH = 7.4): 1.8841492
• Log P: 1.8841496
• 摩尔折射率: 106.0889 cm^3
• 极化性: 35.611134 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.45
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2