N,7-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 721207
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3nocc3)C)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(Cc1nocc1)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H23N5O2/c1-14(2)27-12-16(11-23-27)20-10-19(18-6-5-15(3)9-21(18)24-20)22(28)26(4)13-17-7-8-29-25-17/h5-12,14H,13H2,1-4H3
• InChIKey: NFCHNNIHOAIFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N,7-dimethyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N-(isoxazol-3-ylmethyl)-N,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.347008
• LogD (pH = 7.4): 3.347122
• Log P: 3.3471234
• 摩尔折射率: 122.2597 cm^3
• 极化性: 44.01562 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.42
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5