5-[4-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 396940
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C21H23N5O2/c27-20-11-18(12-22-24-20)26-6-4-25(5-7-26)13-17-9-16-8-14-2-1-3-15(14)10-19(16)23-21(17)28/h8-12H,1-7,13H2,(H,23,28)(H,24,27)
• InChIKey: GOKSMXHIIITVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperazin-1-yl]-2H-pyridazin-3-one
• 别名: 3-{[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 10.380196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.743437
• LogD (pH = 7.4): 0.9690244
• Log P: 1.4639542
• 摩尔折射率: 111.7361 cm^3
• 极化性: 40.26958 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.03
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3