6-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 613247
• 分子式: C25H31N7O3
• 平均质量: 477.55874
• 单一同位素质量: 477.24883789
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)C1=NN(C(=O)CC1)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1=NN(C(=O)CC1)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N7O3/c1-3-32-21-11-12-31(24(34)20-9-10-22(33)28(2)26-20)17-19(21)23(27-32)25(35)30-15-13-29(14-16-30)18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3
• InChIKey: MNVMSOLXAQGJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0601614
• LogD (pH = 7.4): 1.0637461
• Log P: 1.063792
• 摩尔折射率: 144.2851 cm^3
• 极化性: 49.260693 Å^3
• 极化表面积: 94.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -5.24
• 极化表面积: 94.35 Å^2
• 可自由旋转的化学键: 3