N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 438777
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N4O/c1-11-5-6-18-15(9-11)10-17(12(2)21-18)19(24)20-8-7-16-13(3)22-23-14(16)4/h5-6,9-10H,7-8H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: CKOHYWSTRJBYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.558417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4791427
• LogD (pH = 7.4): 2.4980137
• Log P: 2.498258
• 摩尔折射率: 96.3833 cm^3
• 极化性: 36.92182 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.55
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4