5-[4-(1H-indole-6-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 689341
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H19N5O2/c1-21-17(24)11-15(12-20-21)22-6-8-23(9-7-22)18(25)14-3-2-13-4-5-19-16(13)10-14/h2-5,10-12,19H,6-9H2,1H3
• InChIKey: UQNSBHUGJKRIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-indole-6-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1H-indole-6-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(1H-indol-6-ylcarbonyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.055143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62927574
• LogD (pH = 7.4): 0.62927675
• Log P: 0.62927675
• 摩尔折射率: 96.6301 cm^3
• 极化性: 36.31164 Å^3
• 极化表面积: 72.01 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: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.89
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2