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

• ChemBase编号: 344364
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c1(nc(no1)C)C1N(C(=O)c2cc(c3cn(nc3)CC)nc3c2cccc3)CCC1
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC1c1onc(n1)C
• InChI: InChI=1S/C22H22N6O2/c1-3-27-13-15(12-23-27)19-11-17(16-7-4-5-8-18(16)25-19)22(29)28-10-6-9-20(28)21-24-14(2)26-30-21/h4-5,7-8,11-13,20H,3,6,9-10H2,1-2H3
• InChIKey: MZUFLOUJBIDWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8872218
• LogD (pH = 7.4): 2.8872883
• Log P: 2.887289
• 摩尔折射率: 123.7337 cm^3
• 极化性: 44.244366 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.05
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4