N,N,8-trimethyl-2-[1-(2-methylphenyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 503167
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(ncc(c2nc3c(c(C(=O)N(C)C)c2)cccc3C)c1)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C23H22N4O/c1-15-8-5-6-11-21(15)27-14-17(13-24-27)20-12-19(23(28)26(3)4)18-10-7-9-16(2)22(18)25-20/h5-14H,1-4H3
• InChIKey: JOOOQFBXNBGYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-[1-(2-methylphenyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-[1-(2-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-[1-(2-methylphenyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.574582
• LogD (pH = 7.4): 4.5746293
• Log P: 4.57463
• 摩尔折射率: 112.0594 cm^3
• 极化性: 45.145058 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3