4-[2-(1H-pyrazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 391612
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)CCn1nccc1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)CCn2cccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6/c1-14-13-18(25-19(21-14)15(2)16(3)22-25)23-10-5-17(6-11-23)7-12-24-9-4-8-20-24/h4,8-9,13,17H,5-7,10-12H2,1-3H3
• InChIKey: ZEAMTODNZGAQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 2,3,5-trimethyl-7-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6909685
• LogD (pH = 7.4): 2.6914217
• Log P: 2.6914275
• 摩尔折射率: 121.6001 cm^3
• 极化性: 37.29101 Å^3
• 极化表面积: 51.25 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: 2.86
• LOG S: -4.11
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4