5-[(1S,2R)-2-butylcyclopropanecarbonyl]-3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 346547
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2C[C@H]2CCCC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCCC[C@@H]1C[C@@H]1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2N3O/c1-2-3-4-12-9-14(12)20(26)25-8-7-18-15(11-25)19(24-23-18)13-5-6-16(21)17(22)10-13/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,23,24)/t12-,14+/m1/s1
• InChIKey: VRITWYVUXAPOSU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2R)-2-butylcyclopropanecarbonyl]-3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(1S,2R)-2-butylcyclopropanecarbonyl]-3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-{[(1S*,2R*)-2-butylcyclopropyl]carbonyl}-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8958242
• LogD (pH = 7.4): 3.8959088
• Log P: 3.89591
• 摩尔折射率: 96.8046 cm^3
• 极化性: 37.403397 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.18
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5