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

• ChemBase编号: 314951
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2nc3c(c(C(=O)N(C)C)c2)cccc3C)cn(nc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N5O/c1-14-6-5-7-18-19(22(28)26(3)4)11-20(25-21(14)18)16-12-24-27(13-16)17-8-9-23-15(2)10-17/h5-13H,1-4H3
• InChIKey: XKSLJPLSFUAQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5432312
• LogD (pH = 7.4): 2.1494725
• Log P: 2.9749062
• 摩尔折射率: 109.4528 cm^3
• 极化性: 44.20107 Å^3
• 极化表面积: 63.91 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: 3.36
• LOG S: -4.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3