N-[2-(3,5-dimethylphenoxy)ethyl]-N,1-dimethyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 369395
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(n(n1)C)CCC(=O)C2)C(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C1CCc2c(C1)c(nn2C)C(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-14(2)11-16(10-13)26-8-7-22(3)20(25)19-17-12-15(24)5-6-18(17)23(4)21-19/h9-11H,5-8,12H2,1-4H3
• InChIKey: KYVUMUVRKXSQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,1-dimethyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,1-dimethyl-5-oxo-6,7-dihydro-4H-indazole-3-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,1-dimethyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.119137
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7929704
• LogD (pH = 7.4): 2.7929704
• Log P: 2.7929711
• 摩尔折射率: 112.2509 cm^3
• 极化性: 37.783195 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 1.72
• LOG S: -3.26
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5