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

• ChemBase编号: 858879
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C18H22N6O2/c1-3-12-9-20-21-17(12)13-4-6-23(7-5-13)18(26)14-10-19-15-8-16(25)22-24(15)11(14)2/h8-10,13H,3-7H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: MASVGIKELDTCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.536481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21452913
• LogD (pH = 7.4): 0.18827769
• Log P: 0.2152942
• 摩尔折射率: 109.5555 cm^3
• 极化性: 36.33311 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 3