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

• ChemBase编号: 555881
• 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)c2c3c(nc(c4cn(nc4)C)c2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1onc(n1)C)c1cnn(c1)C
• InChI: InChI=1S/C22H22N6O2/c1-13-6-7-16-17(10-18(25-19(16)9-13)15-11-23-27(3)12-15)22(29)28-8-4-5-20(28)21-24-14(2)26-30-21/h6-7,9-12,20H,4-5,8H2,1-3H3
• InChIKey: WNOSGGVINUGNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 7-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 7-methyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.037195
• LogD (pH = 7.4): 3.0373104
• Log P: 3.0373118
• 摩尔折射率: 124.0263 cm^3
• 极化性: 44.16508 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 2.22
• LOG S: -4.03
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3