1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 779324
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(n2nnc(c2)C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C21H23N5O4/c1-13(2)22-19(27)17-12-26(24-23-17)15-7-9-25(10-8-15)20(28)16-11-14-5-3-4-6-18(14)30-21(16)29/h3-6,11-13,15H,7-10H2,1-2H3,(H,22,27)
• InChIKey: BJOBCFNTGTWGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1014282
• LogD (pH = 7.4): 1.1014147
• Log P: 1.1014286
• 摩尔折射率: 120.7904 cm^3
• 极化性: 41.18814 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.91
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3