4-(3-ethyl-4-methylpiperazine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 454025
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N2CC(N(CC2)C)CC)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCC1CN(CCN1C)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C23H29N5O/c1-6-18-14-28(10-9-26(18)4)23(29)20-11-21(17-12-24-27(5)13-17)25-22-16(3)15(2)7-8-19(20)22/h7-8,11-13,18H,6,9-10,14H2,1-5H3
• InChIKey: LJJGYFRURFKACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methylpiperazine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3-ethyl-4-methylpiperazine-1-carbonyl)-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3-ethyl-4-methylpiperazin-1-yl)carbonyl]-7,8-dimethyl-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): 1.6816133
• LogD (pH = 7.4): 3.3312566
• Log P: 3.7028885
• 摩尔折射率: 127.594 cm^3
• 极化性: 46.57268 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: 3.89
• LOG S: -5.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3