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

• ChemBase编号: 458388
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)C1=NNC(=O)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26N6O3/c30-20-9-8-18(24-25-20)22(31)28-13-10-19-17(15-28)21(23(32)27-11-4-5-12-27)26-29(19)14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,25,30)
• InChIKey: UIMRAQJOPKRYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[1-benzyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.64221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8753379
• LogD (pH = 7.4): 0.87531674
• Log P: 0.87533873
• 摩尔折射率: 130.2448 cm^3
• 极化性: 44.43561 Å^3
• 极化表面积: 99.9 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: 1
• Log P: 1.22
• LOG S: -5.07
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 4