1-[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 456043
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C22H23N5O/c1-14-6-7-18-19(22(28)27-8-4-5-16(10-23)12-27)9-20(25-21(18)15(14)2)17-11-24-26(3)13-17/h6-7,9,11,13,16H,4-5,8,12H2,1-3H3
• InChIKey: BEUZPJBKZOJTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2035203
• LogD (pH = 7.4): 3.203637
• Log P: 3.2036383
• 摩尔折射率: 119.8083 cm^3
• 极化性: 43.016666 Å^3
• 极化表面积: 74.81 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.45
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 2