3,5-dimethyl-1-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 437905
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c12c(cnn1cc(cn2)CN1CC(n2nc(cc2C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-16-10-17(2)28(25-16)20-8-9-26(15-20)13-18-11-23-22-21(12-24-27(22)14-18)19-6-4-3-5-7-19/h3-7,10-12,14,20H,8-9,13,15H2,1-2H3
• InChIKey: LMEJLIQOFPWINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]pyrazole
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35220742
• LogD (pH = 7.4): 2.1077433
• Log P: 2.750309
• 摩尔折射率: 132.7527 cm^3
• 极化性: 43.214417 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.5
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4