4-[1-(pyridin-2-ylmethyl)-5-[2-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 349008
• 分子式: C25H24F3N5O3
• 平均质量: 499.4849696
• 单一同位素质量: 499.18312431
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C(=O)c1c(C(F)(F)F)cccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1C(F)(F)F)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C25H24F3N5O3/c26-25(27,28)20-7-2-1-6-18(20)23(34)32-10-8-21-19(16-32)22(24(35)31-11-13-36-14-12-31)30-33(21)15-17-5-3-4-9-29-17/h1-7,9H,8,10-16H2
• InChIKey: FQUXTRSRSZEJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-2-ylmethyl)-5-[2-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(pyridin-2-ylmethyl)-5-[2-(trifluoromethyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-[2-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.03235
• LogD (pH = 7.4): 2.085498
• Log P: 2.086223
• 摩尔折射率: 137.2248 cm^3
• 极化性: 46.151573 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -5.66
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4