4-[5-(1-methyl-1H-pyrazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 576170
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1n(ncc1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H30N6O3/c1-28-22(9-11-26-28)24(32)30-13-10-21-20(18-30)23(25(33)29-14-16-34-17-15-29)27-31(21)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9,11H,5,8,10,12-18H2,1H3
• InChIKey: FXWAYQBLYWWEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-methyl-1H-pyrazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-methylpyrazole-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-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): 1.4256506
• LogD (pH = 7.4): 1.4256659
• Log P: 1.4256661
• 摩尔折射率: 152.0671 cm^3
• 极化性: 48.102314 Å^3
• 极化表面积: 85.49 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: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -5.05
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 6