6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide

• ChemBase编号: 655769
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(C(=O)N(CCC)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)Cl
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1cc(Cl)cc2)c1cnn(c1)CC)C
• InChI: InChI=1S/C19H21ClN4O/c1-4-8-23(3)19(25)16-10-18(13-11-21-24(5-2)12-13)22-17-7-6-14(20)9-15(16)17/h6-7,9-12H,4-5,8H2,1-3H3
• InChIKey: WMYKPSRQBQTNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide
• IUPAC传统名: 6-chloro-2-(1-ethylpyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide
• 别名: 6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.729973
• LogD (pH = 7.4): 3.7300112
• Log P: 3.7300117
• 摩尔折射率: 111.3447 cm^3
• 极化性: 40.38602 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