4-(3,4-dimethylpiperazine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 546453
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCN(C(C1)C)C
• InChI: InChI=1S/C22H27N5O/c1-5-16-6-7-20-18(10-16)19(11-21(24-20)17-12-23-26(4)14-17)22(28)27-9-8-25(3)15(2)13-27/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3
• InChIKey: YQDNCZIYXKHAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylpiperazine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3,4-dimethylpiperazine-1-carbonyl)-6-ethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3,4-dimethylpiperazin-1-yl)carbonyl]-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3938466
• LogD (pH = 7.4): 2.8927422
• Log P: 3.1115134
• 摩尔折射率: 122.6298 cm^3
• 极化性: 44.80628 Å^3
• 极化表面积: 54.26 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: 3.44
• LOG S: -4.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3