2-(1-butyl-1H-pyrazol-4-yl)-7-chloro-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 570911
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCCC)c1)cc(cc2)Cl
• Canonical SMILES: CCCCn1ncc(c1)c1nc2cc(Cl)ccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C19H21ClN4O/c1-4-5-8-24-12-13(11-21-24)17-10-16(19(25)23(2)3)15-7-6-14(20)9-18(15)22-17/h6-7,9-12H,4-5,8H2,1-3H3
• InChIKey: CDJOQUIOSQBYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-1H-pyrazol-4-yl)-7-chloro-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-butylpyrazol-4-yl)-7-chloro-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-(1-butyl-1H-pyrazol-4-yl)-7-chloro-N,N-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.817733
• LogD (pH = 7.4): 3.817772
• Log P: 3.8177724
• 摩尔折射率: 111.1971 cm^3
• 极化性: 40.39016 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5