3-[2-(2-methylphenyl)ethyl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 550845
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-16-12-23-21-20(13-24-26(21)14-16)22(27)25-11-5-7-18(15-25)9-10-19-8-4-3-6-17(19)2/h3-4,6,8,12-14,18H,5,7,9-11,15H2,1-2H3
• InChIKey: BAEYJSJKHYDLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 6-methyl-3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.216085
• LogD (pH = 7.4): 4.216088
• Log P: 4.2160883
• 摩尔折射率: 118.6384 cm^3
• 极化性: 40.43652 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4