1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 382893
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C(CCn2nccc2)CCCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H24N6O/c1-14-12-18-21-17(13-15(2)25(18)22-14)19(26)24-10-4-3-6-16(24)7-11-23-9-5-8-20-23/h5,8-9,12-13,16H,3-4,6-7,10-11H2,1-2H3
• InChIKey: HMCGMUHTWPMOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 2,7-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)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): 1.8670961
• LogD (pH = 7.4): 1.8674166
• Log P: 1.8674208
• 摩尔折射率: 121.6846 cm^3
• 极化性: 37.330833 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4