1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 756041
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12n(ncc1CN1CC(c3c(cn[nH]3)CC)CCC1)c(cc(n2)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H26N6/c1-4-15-9-20-23-18(15)16-6-5-7-24(11-16)12-17-10-21-25-14(3)8-13(2)22-19(17)25/h8-10,16H,4-7,11-12H2,1-3H3,(H,20,23)
• InChIKey: BEXMPIKYAOXRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.4248085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4720207
• LogD (pH = 7.4): 1.2900982
• Log P: 2.3422682
• 摩尔折射率: 112.0284 cm^3
• 极化性: 37.683327 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 2.36
• LOG S: -2.67
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4