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

• ChemBase编号: 777624
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N(Cc1cn(nc1)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cc(C)nc2c1ccc(c2)Cl)C(C)C
• InChI: InChI=1S/C20H23ClN4O/c1-5-24-11-15(10-22-24)12-25(13(2)3)20(26)18-8-14(4)23-19-9-16(21)6-7-17(18)19/h6-11,13H,5,12H2,1-4H3
• InChIKey: FZIXKUFGMSGVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropyl-2-methylquinoline-4-carboxamide
• 别名: 7-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4462037
• LogD (pH = 7.4): 3.4468238
• Log P: 3.446832
• 摩尔折射率: 115.6794 cm^3
• 极化性: 40.774124 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5