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

• ChemBase编号: 366352
• 分子式: C25H27F2N5O3
• 平均质量: 483.5103864
• 单一同位素质量: 483.20819619
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1c(OC(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C25H27F2N5O3/c26-25(27)35-22-7-2-1-5-18(22)15-30-10-8-21-20(17-30)23(24(33)31-11-13-34-14-12-31)29-32(21)16-19-6-3-4-9-28-19/h1-7,9,25H,8,10-17H2
• InChIKey: JQTUACLTRDRSGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8117476
• LogD (pH = 7.4): 2.5945327
• Log P: 2.6208658
• 摩尔折射率: 137.3941 cm^3
• 极化性: 47.44797 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.76
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7