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

• ChemBase编号: 531712
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4n(ccn4)C)CC)c2)cccc3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C22H24N6O/c1-4-27(15-21-23-10-11-26(21)3)22(29)18-12-20(16-13-24-28(5-2)14-16)25-19-9-7-6-8-17(18)19/h6-14H,4-5,15H2,1-3H3
• InChIKey: UXXKUTSXJYZVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1-ethylpyrazol-4-yl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
• 别名: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.95764
• LogD (pH = 7.4): 2.4886286
• Log P: 2.5062902
• 摩尔折射率: 123.807 cm^3
• 极化性: 44.86529 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.06
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6