N,7,8-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 740670
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(C(=O)N(CCn2c(ncc2)C)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCn2ccnc2C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H26N6O/c1-15-6-7-19-20(23(30)27(4)10-11-29-9-8-24-17(29)3)12-21(26-22(19)16(15)2)18-13-25-28(5)14-18/h6-9,12-14H,10-11H2,1-5H3
• InChIKey: YDOLEJTVHDJNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9348541
• LogD (pH = 7.4): 2.7053146
• Log P: 2.9466631
• 摩尔折射率: 128.9823 cm^3
• 极化性: 46.5546 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 2.69
• LOG S: -4.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5