1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 497207
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1cc(CC)nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H21N5/c1-2-17-14-19(25-18(23-17)8-11-22-25)24-12-9-20(15-21,10-13-24)16-6-4-3-5-7-16/h3-8,11,14H,2,9-10,12-13H2,1H3
• InChIKey: MFQWFHQTBICSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5030444
• LogD (pH = 7.4): 3.5030906
• Log P: 3.5030913
• 摩尔折射率: 108.6311 cm^3
• 极化性: 36.880157 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 3