N-[3-(1H-indazol-1-yl)propyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 631920
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c1-12-9-14(21)10-16(23-12)17(22)18-7-4-8-20-15-6-3-2-5-13(15)11-19-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,18,22)
• InChIKey: RAXLFTZRARIBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.78355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1460171
• LogD (pH = 7.4): 1.1460305
• Log P: 1.1460308
• 摩尔折射率: 99.9643 cm^3
• 极化性: 33.813297 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.5
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5