4-(4-ethoxy-3-methylphenyl)-N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

• ChemBase编号: 413879
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCC(=O)c1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C22H29N3O3/c1-4-28-21-11-9-16(13-15(21)2)20(26)10-12-22(27)25(3)14-19-17-7-5-6-8-18(17)23-24-19/h9,11,13H,4-8,10,12,14H2,1-3H3,(H,23,24)
• InChIKey: TUPSSZMVNGSTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.971989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0350885
• LogD (pH = 7.4): 3.0351992
• Log P: 3.0352006
• 摩尔折射率: 110.5142 cm^3
• 极化性: 41.645374 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.88
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8