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

• ChemBase编号: 557196
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H26N6O2/c28-9-5-16-10-23-20-18(11-24-27(20)13-16)21(29)26-7-1-2-17(14-26)19-22-6-8-25(19)12-15-3-4-15/h6,8,10-11,13,15,17,28H,1-5,7,9,12,14H2
• InChIKey: IOTZIBDKMTVQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24009374
• LogD (pH = 7.4): 0.8779508
• Log P: 0.90673417
• 摩尔折射率: 120.0927 cm^3
• 极化性: 40.930473 Å^3
• 极化表面积: 88.55 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: 5
• 质子供体: 1
• Log P: -2.0
• LOG S: -1.68
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 6