8-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)quinoline-2-carboxamide

• ChemBase编号: 346666
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: n1c(C(=O)N(Cc2cn(nc2)CC)C(C)C)ccc2c1c(Cl)ccc2
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1ccc2c(n1)c(Cl)ccc2)C(C)C
• InChI: InChI=1S/C19H21ClN4O/c1-4-23-11-14(10-21-23)12-24(13(2)3)19(25)17-9-8-15-6-5-7-16(20)18(15)22-17/h5-11,13H,4,12H2,1-3H3
• InChIKey: OOTIBPATRGAOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropylquinoline-2-carboxamide
• 别名: 8-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7012367
• LogD (pH = 7.4): 3.701311
• Log P: 3.701312
• 摩尔折射率: 110.7159 cm^3
• 极化性: 39.034725 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3