(3R,5S)-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 351650
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)c1c2c(ccc1)cccc2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-14-10-19(22-11-14)21(27)25-9-8-18-17(12-25)20(24-23-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,19,22,26H,8-12H2,(H,23,24)/t14-,19+/m1/s1
• InChIKey: KPBFDUZYZYJGQB-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.927083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9180286
• LogD (pH = 7.4): -0.55614114
• Log P: 1.1779683
• 摩尔折射率: 103.8097 cm^3
• 极化性: 42.250202 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -3.0
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2