2-(3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 562714
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O2/c23-19-7-5-16(6-8-19)3-4-17-2-1-10-26(14-17)22(29)20-13-25-27-15-18(9-11-28)12-24-21(20)27/h5-8,12-13,15,17,28H,1-4,9-11,14H2
• InChIKey: ZBMIABKEIZGMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-[3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.726029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8532553
• LogD (pH = 7.4): 2.8532586
• Log P: 2.8532586
• 摩尔折射率: 120.3433 cm^3
• 极化性: 40.81975 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.46
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6