3-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 738478
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(nc(n1)C1CC1)c1c2ncccc2ccc1)C(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)c1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C19H16N6O2/c1-11-10-15(24-27-11)21-19(26)18-22-17(13-7-8-13)23-25(18)14-6-2-4-12-5-3-9-20-16(12)14/h2-6,9-10,13H,7-8H2,1H3,(H,21,24,26)
• InChIKey: PWYHOMJTJSMGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)-2-(quinolin-8-yl)-1,2,4-triazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(5-methylisoxazol-3-yl)-1-quinolin-8-yl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.623313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.404224
• LogD (pH = 7.4): 3.4038568
• Log P: 3.4063828
• 摩尔折射率: 101.4546 cm^3
• 极化性: 38.22867 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4