N-ethyl-7-methoxy-N-methyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 388715
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(cn(nc1)c1ncccc1)c1nc2c(c(C(=O)N(CC)C)c1)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)OC)c1cnn(c1)c1ccccn1)C
• InChI: InChI=1S/C22H21N5O2/c1-4-26(2)22(28)18-12-19(25-20-11-16(29-3)8-9-17(18)20)15-13-24-27(14-15)21-7-5-6-10-23-21/h5-14H,4H2,1-3H3
• InChIKey: DBAJUKRPTZKNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-methoxy-N-methyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7-methoxy-N-methyl-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N-ethyl-7-methoxy-N-methyl-2-(1-pyridin-2-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): 3.1235254
• LogD (pH = 7.4): 3.1237066
• Log P: 3.123709
• 摩尔折射率: 111.3454 cm^3
• 极化性: 44.310097 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.7
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5