N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 671657
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H18N4O3/c1-21-13-6-3-2-5-12(13)16(19-21)17(22)18-10-11-9-15(24-20-11)14-7-4-8-23-14/h4,7-9H,2-3,5-6,10H2,1H3,(H,18,22)
• InChIKey: DWVIIPTXORREEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8755808
• LogD (pH = 7.4): 1.8755839
• Log P: 1.875584
• 摩尔折射率: 99.0152 cm^3
• 极化性: 33.49892 Å^3
• 极化表面积: 86.09 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4