1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 533153
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)CCn1nccc1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)CCn2cccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H28N6/c1-4-18-14-19(26-20(22-18)15(2)16(3)23-26)24-11-6-17(7-12-24)8-13-25-10-5-9-21-25/h5,9-10,14,17H,4,6-8,11-13H2,1-3H3
• InChIKey: KWFIMQHCMMUQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 5-ethyl-2,3-dimethyl-7-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazolo[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): 3.3915105
• LogD (pH = 7.4): 3.3919575
• Log P: 3.3919632
• 摩尔折射率: 126.227 cm^3
• 极化性: 39.13162 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.66
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5