6-[1-benzyl-3-(morpholine-4-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: 320023
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1=NN(C(=O)CC1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H28N6O4/c1-27-21(31)8-7-19(25-27)23(32)29-10-9-20-18(16-29)22(24(33)28-11-13-34-14-12-28)26-30(20)15-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: TVXCBBRWSMZHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-benzyl-3-(morpholine-4-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-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[1-benzyl-3-(4-morpholinylcarbonyl)-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): 0.47471628
• LogD (pH = 7.4): 0.4747169
• Log P: 0.4747169
• 摩尔折射率: 136.675 cm^3
• 极化性: 46.993195 Å^3
• 极化表面积: 100.34 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.73
• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 4