N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)quinoline-4-carboxamide

• ChemBase编号: 661632
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c2c(ncc1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccnc2c1cccc2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H26N4O2/c1-5-25-16(3)19(15(2)23-25)14-24(12-13-27-4)21(26)18-10-11-22-20-9-7-6-8-17(18)20/h6-11H,5,12-14H2,1-4H3
• InChIKey: JODPJFHNZAZDRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.219245
• LogD (pH = 7.4): 2.2219553
• Log P: 2.22199
• 摩尔折射率: 117.9004 cm^3
• 极化性: 41.364964 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7