6-chloro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 683306
• 分子式: C20H17ClN6O2
• 平均质量: 408.84098
• 单一同位素质量: 408.11015149
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c3c(nc(c4c[nH]nc4)c2)ccc(c3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CCCC1c1onc(n1)C
• InChI: InChI=1S/C20H17ClN6O2/c1-11-24-19(29-26-11)18-3-2-6-27(18)20(28)15-8-17(12-9-22-23-10-12)25-16-5-4-13(21)7-14(15)16/h4-5,7-10,18H,2-3,6H2,1H3,(H,22,23)
• InChIKey: YAULISZWWFGYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 6-chloro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• 别名: 6-chloro-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.207429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0660515
• LogD (pH = 7.4): 3.066099
• Log P: 3.0661063
• 摩尔折射率: 108.5739 cm^3
• 极化性: 42.513237 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.24
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3