6-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 588487
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)C(=O)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C17H23N5O3/c23-15-11-20(10-14(15)21-4-2-1-3-5-21)8-12-6-18-16-13(17(24)25)7-19-22(16)9-12/h6-7,9,14-15,23H,1-5,8,10-11H2,(H,24,25)/t14-,15-/m0/s1
• InChIKey: XTIHPSMZVBMJGP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3093042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3743472
• LogD (pH = 7.4): -2.3602738
• Log P: -2.355543
• 摩尔折射率: 103.3973 cm^3
• 极化性: 35.398663 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.49
• LOG S: -0.45
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 4