N,N-dimethyl-2-{1-[(3-methylphenyl)methyl]-1H-pyrazol-4-yl}quinoline-4-carboxamide

• ChemBase编号: 488491
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c2nc3c(c(C(=O)N(C)C)c2)cccc3)cn(nc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C23H22N4O/c1-16-7-6-8-17(11-16)14-27-15-18(13-24-27)22-12-20(23(28)26(2)3)19-9-4-5-10-21(19)25-22/h4-13,15H,14H2,1-3H3
• InChIKey: TXCWJKKXZTYBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{1-[(3-methylphenyl)methyl]-1H-pyrazol-4-yl}quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{1-[(3-methylphenyl)methyl]pyrazol-4-yl}quinoline-4-carboxamide
• 别名: N,N-dimethyl-2-[1-(3-methylbenzyl)-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): 4.1276565
• LogD (pH = 7.4): 4.1277223
• Log P: 4.127723
• 摩尔折射率: 122.1725 cm^3
• 极化性: 44.432278 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4