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

• ChemBase编号: 833423
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H]2C[C@@H]2CCC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O/c1-2-3-11-8-13(11)19(25)24-7-6-17-14(10-24)18(23-22-17)12-4-5-15(20)16(21)9-12/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,22,23)/t11-,13+/m0/s1
• InChIKey: BRZNCLJXMGXVAI-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.41
• LOG S: -4.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2

JChem

• LogD (pH = 5.5): 3.4512556
• LogD (pH = 7.4): 3.4513402
• Log P: 3.4513414
• 摩尔折射率: 92.2036 cm^3
• 极化性: 35.567673 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.0383
• 质子受体: 2
• 质子供体: 1