5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 365655
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H15ClN4O2/c1-10-12(7-21)18(25)22-8-13(10)19(26)24-6-5-16-14(9-24)11-3-2-4-15(20)17(11)23-16/h2-4,8,23H,5-6,9H2,1H3,(H,22,25)
• InChIKey: PTDQGRBONXSNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0052958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2941959
• LogD (pH = 7.4): 0.8724736
• Log P: 1.3060131
• 摩尔折射率: 98.7971 cm^3
• 极化性: 37.992134 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.62
• 极化表面积: 92.75 Å^2
• 可自由旋转的化学键: 1