N,N,8-trimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 670258
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCC)c1)c(ccc2)C
• Canonical SMILES: CCCn1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4O/c1-5-9-23-12-14(11-20-23)17-10-16(19(24)22(3)4)15-8-6-7-13(2)18(15)21-17/h6-8,10-12H,5,9H2,1-4H3
• InChIKey: BBFAZJYFQUTIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.282511
• LogD (pH = 7.4): 3.2825794
• Log P: 3.2825804
• 摩尔折射率: 106.8325 cm^3
• 极化性: 38.488976 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4