N,N,7,8-tetramethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 480517
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H20N4O/c1-11-6-7-14-15(18(23)21(3)4)8-16(20-17(14)12(11)2)13-9-19-22(5)10-13/h6-10H,1-5H3
• InChIKey: VMMSAIBMFJCJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,7,8-tetramethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,7,8-tetramethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N,7,8-tetramethyl-2-(1-methyl-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): 2.9165504
• LogD (pH = 7.4): 2.9166698
• Log P: 2.9166715
• 摩尔折射率: 102.6011 cm^3
• 极化性: 36.560417 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2