6-chloro-N,N-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 338958
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCC)c1)ccc(c2)Cl
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-4-7-23-11-12(10-20-23)17-9-15(18(24)22(2)3)14-8-13(19)5-6-16(14)21-17/h5-6,8-11H,4,7H2,1-3H3
• InChIKey: UPSOEEDIDWLGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N,N-dimethyl-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): 3.3731651
• LogD (pH = 7.4): 3.3732033
• Log P: 3.3732038
• 摩尔折射率: 106.5961 cm^3
• 极化性: 38.5414 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: 3.08
• LOG S: -4.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4