1-[6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 479416
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(C(=O)N2CCC(C#N)CC2)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)CC
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cc(nc2c1cc(CC)cc2)c1cnn(c1)CC
• InChI: InChI=1S/C23H25N5O/c1-3-16-5-6-21-19(11-16)20(23(29)27-9-7-17(13-24)8-10-27)12-22(26-21)18-14-25-28(4-2)15-18/h5-6,11-12,14-15,17H,3-4,7-10H2,1-2H3
• InChIKey: KVMWDQDWFVQWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[6-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]piperidine-4-carbonitrile
• 别名: 1-{[6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3356078
• LogD (pH = 7.4): 3.3356853
• Log P: 3.3356862
• 摩尔折射率: 124.2707 cm^3
• 极化性: 44.9412 Å^3
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.27
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4