1-[2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline-4-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 678540
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c2nc3c(c(C(=O)N4CC(C#N)CCC4)c2C)cc(cc3)C)cn(nc1)CC
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)CC
• InChI: InChI=1S/C23H25N5O/c1-4-28-14-18(12-25-28)22-16(3)21(19-10-15(2)7-8-20(19)26-22)23(29)27-9-5-6-17(11-24)13-27/h7-8,10,12,14,17H,4-6,9,13H2,1-3H3
• InChIKey: UHDAXIWJGMSVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline-4-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-(1-ethylpyrazol-4-yl)-3,6-dimethylquinoline-4-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethylquinolin-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): 3.5602937
• LogD (pH = 7.4): 3.5604444
• Log P: 3.5604463
• 摩尔折射率: 124.5569 cm^3
• 极化性: 44.86093 Å^3
• 极化表面积: 74.81 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: 0
• Log P: 2.93
• LOG S: -4.79
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3