5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 616192
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-8-17-20-15(9-18(24)23(17)21-12)10-22-6-7-25-16(11-22)13-2-4-14(19)5-3-13/h2-5,8-9,16,20H,6-7,10-11H2,1H3
• InChIKey: QUWOKKUKZDXCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6099844
• LogD (pH = 7.4): 2.2512536
• Log P: 2.2706304
• 摩尔折射率: 98.6701 cm^3
• 极化性: 36.81558 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.16
• LOG S: -2.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3