5-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 333077
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C19H21FN4O/c1-13-9-18-21-16(11-19(25)24(18)22-13)12-23-8-3-2-7-17(23)14-5-4-6-15(20)10-14/h4-6,9-11,17,21H,2-3,7-8,12H2,1H3
• InChIKey: WNJPYLQKGVLCLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.65511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1506137
• LogD (pH = 7.4): 2.655105
• Log P: 2.8781543
• 摩尔折射率: 97.1492 cm^3
• 极化性: 35.74236 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3