7-methoxy-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 831757
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(cn(nc1)c1cc(ncc1)C)c1nc2c(c(C(=O)N(C)C)c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)c1ccnc(c1)C
• InChI: InChI=1S/C22H21N5O2/c1-14-9-16(7-8-23-14)27-13-15(12-24-27)20-11-19(22(28)26(2)3)18-6-5-17(29-4)10-21(18)25-20/h5-13H,1-4H3
• InChIKey: FTSXQIMRSGSAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 7-methoxy-N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8721765
• LogD (pH = 7.4): 1.4795997
• Log P: 2.3038135
• 摩尔折射率: 110.8748 cm^3
• 极化性: 44.916203 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4