1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile

• ChemBase编号: 751630
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n12c(nc(cc1N1CC(C#N)CCC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: N#CC1CCCN(C1)c1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H21N5/c1-14-15(2)23-25-19(24-10-6-7-16(12-21)13-24)11-18(22-20(14)25)17-8-4-3-5-9-17/h3-5,8-9,11,16H,6-7,10,13H2,1-2H3
• InChIKey: IRKZYMVSPQWVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile
• 别名: 1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8149521
• LogD (pH = 7.4): 3.8151393
• Log P: 3.8151417
• 摩尔折射率: 109.0596 cm^3
• 极化性: 38.17139 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: 2.95
• LOG S: -4.4
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2