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

• ChemBase编号: 706551
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n12c(=O)c(C(=O)N3CCC(Cc4c(F)cccc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-13-10-18-22-12-16(20(27)25(18)23-13)19(26)24-8-6-14(7-9-24)11-15-4-2-3-5-17(15)21/h2-5,10,12,14,22H,6-9,11H2,1H3
• InChIKey: YJFYUYFGRWKGCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3230472
• LogD (pH = 7.4): 2.3229136
• Log P: 2.323049
• 摩尔折射率: 100.7113 cm^3
• 极化性: 37.23289 Å^3
• 极化表面积: 67.23 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: 1.63
• LOG S: -3.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3