1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 854500
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c12n(ncc1CN1CCC(C#N)(CC1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cnn2c1nc(C)cc2C)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-16-12-17(2)26-20(24-16)18(13-23-26)14-25-10-8-21(15-22,9-11-25)19-6-4-3-5-7-19/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: JRPGQFFIUQNEPG-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)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84470606
• LogD (pH = 7.4): 2.4417562
• Log P: 2.7461786
• 摩尔折射率: 114.0147 cm^3
• 极化性: 39.037327 Å^3
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.63
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 3