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

• ChemBase编号: 679524
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1cc(C)nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H19N5/c1-15-13-18(24-17(22-15)7-10-21-24)23-11-8-19(14-20,9-12-23)16-5-3-2-4-6-16/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: ISQXKOUEIZHBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-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): 2.8025067
• LogD (pH = 7.4): 2.8025548
• Log P: 2.8025556
• 摩尔折射率: 104.0042 cm^3
• 极化性: 35.037945 Å^3
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2