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

• ChemBase编号: 838979
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)c1cc(c(cc1)F)F
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N4O2/c18-12-2-1-9(5-13(12)19)16-11-8-23(4-3-14(11)21-22-16)17(25)15-6-10(24)7-20-15/h1-2,5,10,15,20,24H,3-4,6-8H2,(H,21,22)/t10-,15+/m1/s1
• InChIKey: MCPGYZNMDWWUSV-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[3-(3,4-difluorophenyl)-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: 13.972729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6221144
• LogD (pH = 7.4): -1.2602142
• Log P: 0.47389534
• 摩尔折射率: 87.7923 cm^3
• 极化性: 34.089165 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: -0.01
• LOG S: -3.04
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2