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

• ChemBase编号: 340147
• 分子式: C25H26F3N5O2
• 平均质量: 485.5014496
• 单一同位素质量: 485.20385976
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc(c1)C(F)(F)F)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C25H26F3N5O2/c26-25(27,28)19-5-3-4-18(14-19)15-31-9-7-22-21(17-31)23(24(34)32-10-12-35-13-11-32)30-33(22)16-20-6-1-2-8-29-20/h1-6,8,14H,7,9-13,15-17H2
• InChIKey: CQMDNLDYKNKPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-2-ylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(pyridin-2-ylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-[3-(trifluoromethyl)benzyl]-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): 1.8689258
• LogD (pH = 7.4): 2.699512
• Log P: 2.7296274
• 摩尔折射率: 136.8957 cm^3
• 极化性: 46.499863 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.37
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5