1-[(2S)-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 446562
• 分子式: C20H21F3N4O2
• 平均质量: 406.4015496
• 单一同位素质量: 406.16166059
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2N(C(=O)C)CCC2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2/c1-12(28)27-9-2-3-17(27)19(29)26-10-8-16-15(11-26)18(25-24-16)13-4-6-14(7-5-13)20(21,22)23/h4-7,17H,2-3,8-11H2,1H3,(H,24,25)/t17-/m0/s1
• InChIKey: FFAIHGLMFPLYRA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-1-yl]ethanone
• 别名: 5-(1-acetyl-L-prolyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.06265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8238878
• LogD (pH = 7.4): 1.8239785
• Log P: 1.8239799
• 摩尔折射率: 101.5812 cm^3
• 极化性: 38.504303 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2