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

• ChemBase编号: 402419
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O3/c1-27-16-5-2-4-15(10-16)18-6-3-8-23(18)20(26)17-12-22-24-13-14(7-9-25)11-21-19(17)24/h2,4-5,10-13,18,25H,3,6-9H2,1H3
• InChIKey: RHICYCARDOJZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5046396
• LogD (pH = 7.4): 1.5046428
• Log P: 1.5046428
• 摩尔折射率: 112.5033 cm^3
• 极化性: 38.21879 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.18
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5