N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,3,6-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 618530
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1c[nH]nc1)C
• InChI: InChI=1S/C22H24N6O/c1-5-28-9-8-23-19(28)13-27(4)22(29)20-15(3)21(16-11-24-25-12-16)26-18-7-6-14(2)10-17(18)20/h6-12H,5,13H2,1-4H3,(H,24,25)
• InChIKey: LGENLBPDHGIFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,3,6-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,3,6-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,3,6-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.518193
• LogD (pH = 7.4): 3.0359855
• Log P: 3.052649
• 摩尔折射率: 113.9248 cm^3
• 极化性: 44.785778 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5