N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 393161
• 分子式: C23H18N6O2
• 平均质量: 410.42802
• 单一同位素质量: 410.14912385
• SMILES: c1(cn(nc1)c1ncccc1)c1nc2c(c(C(=O)N(Cc3nocc3)C)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)c1ccccn1)Cc1nocc1
• InChI: InChI=1S/C23H18N6O2/c1-28(15-17-9-11-31-27-17)23(30)19-12-21(26-20-7-3-2-6-18(19)20)16-13-25-29(14-16)22-8-4-5-10-24-22/h2-14H,15H2,1H3
• InChIKey: OEYVYWBCXIQVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-(1-pyridin-2-yl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0949237
• LogD (pH = 7.4): 3.0950608
• Log P: 3.0950625
• 摩尔折射率: 115.666 cm^3
• 极化性: 45.509384 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.35
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5