N,2,6-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 793403
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H22N4O/c1-13-5-6-18-16(9-13)17(10-14(2)21-18)19(24)22(3)8-7-15-11-20-23(4)12-15/h5-6,9-12H,7-8H2,1-4H3
• InChIKey: FOQUJCLSGVPAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,6-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5093567
• LogD (pH = 7.4): 2.5146115
• Log P: 2.5146787
• 摩尔折射率: 106.7548 cm^3
• 极化性: 37.00335 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: 1.59
• LOG S: -2.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4