2-(1-butyl-1H-pyrazol-4-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 457542
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2nc3c(c(c2C)C(=O)N(CC)C)cc(cc3)C)cn(nc1)CCCC
• Canonical SMILES: CCCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N(CC)C)C
• InChI: InChI=1S/C22H28N4O/c1-6-8-11-26-14-17(13-23-26)21-16(4)20(22(27)25(5)7-2)18-12-15(3)9-10-19(18)24-21/h9-10,12-14H,6-8,11H2,1-5H3
• InChIKey: PTGPJTKREHCVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-1H-pyrazol-4-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-butylpyrazol-4-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide
• 别名: 2-(1-butyl-1H-pyrazol-4-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5972233
• LogD (pH = 7.4): 4.5973763
• Log P: 4.5973783
• 摩尔折射率: 121.2233 cm^3
• 极化性: 43.945496 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6