5-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 382130
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N7O2/c1-21-13(24)8-11(9-20-21)22-4-6-23(7-5-22)16(25)15-14-12(2-3-17-15)18-10-19-14/h8-10,15,17H,2-7H2,1H3,(H,18,19)
• InChIKey: VSQKSFFSXKJMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 2-methyl-5-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1485622
• LogD (pH = 7.4): -1.9860257
• Log P: -1.8802112
• 摩尔折射率: 93.2456 cm^3
• 极化性: 34.44858 Å^3
• 极化表面积: 96.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.41
• LOG S: -0.96
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2