6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-4-(morpholine-4-carbonyl)quinoline

• ChemBase编号: 541559
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)Cl
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCOCC1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-2-24-12-13(11-21-24)18-10-16(19(25)23-5-7-26-8-6-23)15-9-14(20)3-4-17(15)22-18/h3-4,9-12H,2,5-8H2,1H3
• InChIKey: ZNKINRCCAXQBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-4-(morpholine-4-carbonyl)quinoline
• IUPAC传统名: 6-chloro-2-(1-ethylpyrazol-4-yl)-4-(morpholine-4-carbonyl)quinoline
• 别名: 6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-4-(morpholin-4-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6321423
• LogD (pH = 7.4): 2.6321805
• Log P: 2.632181
• 摩尔折射率: 111.1466 cm^3
• 极化性: 40.335335 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3