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

• ChemBase编号: 660062
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O2/c21-15-3-1-4-16(9-15)24-17-5-2-7-25(13-17)20(28)18-11-23-26-12-14(6-8-27)10-22-19(18)26/h1,3-4,9-12,17,24,27H,2,5-8,13H2
• InChIKey: NONKBLLXHGNZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3467414
• LogD (pH = 7.4): 1.3549365
• Log P: 1.355042
• 摩尔折射率: 115.9267 cm^3
• 极化性: 38.38563 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.52
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5