3-(2-methylphenyl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol

• ChemBase编号: 684004
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(c2c(C)cccc2)(CC1)O)C
• Canonical SMILES: Cc1cc(N2CCC(C2)(O)c2ccccc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H24N4O/c1-13-7-5-6-8-17(13)20(25)9-10-23(12-20)18-11-14(2)21-19-15(3)16(4)22-24(18)19/h5-8,11,25H,9-10,12H2,1-4H3
• InChIKey: AOKFKFBSSNKEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.663145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0459118
• LogD (pH = 7.4): 3.046228
• Log P: 3.0462322
• 摩尔折射率: 110.082 cm^3
• 极化性: 37.41636 Å^3
• 极化表面积: 53.66 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: 2.86
• LOG S: -4.1
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2