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

• ChemBase编号: 595577
• 分子式: C17H14ClF3N4O
• 平均质量: 382.7674696
• 单一同位素质量: 382.08082343
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CC(F)(F)F)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnn(c1)CC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C17H14ClF3N4O/c1-24(2)16(26)13-6-15(23-14-4-3-11(18)5-12(13)14)10-7-22-25(8-10)9-17(19,20)21/h3-8H,9H2,1-2H3
• InChIKey: BOZSQGVRHRSRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 6-chloro-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)-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): 3.448937
• LogD (pH = 7.4): 3.4489691
• Log P: 3.4489696
• 摩尔折射率: 102.7736 cm^3
• 极化性: 35.885025 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: 3.31
• LOG S: -4.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3