2-methyl-6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 792954
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n12c(=O)c(C(=O)N3C(CCn4nccc4)CCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H22N6O2/c1-13-11-16-19-12-15(18(26)24(16)21-13)17(25)23-9-3-2-5-14(23)6-10-22-8-4-7-20-22/h4,7-8,11-12,14,19H,2-3,5-6,9-10H2,1H3
• InChIKey: QIBUCVKNGUBBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.882002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6641252
• LogD (pH = 7.4): 0.6641255
• Log P: 0.6642632
• 摩尔折射率: 108.7783 cm^3
• 极化性: 36.298748 Å^3
• 极化表面积: 85.05 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: 1
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4