N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 375940
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)Cc1cn(cc1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C23H28N4O2/c1-23(2)12-20(25-22(28)11-16-9-10-26(3)15-16)19-14-24-27(21(19)13-23)17-5-7-18(29-4)8-6-17/h5-10,14-15,20H,11-13H2,1-4H3,(H,25,28)
• InChIKey: BJNTWOJDVKVARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.246339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.323785
• LogD (pH = 7.4): 3.32386
• Log P: 3.323861
• 摩尔折射率: 114.4145 cm^3
• 极化性: 44.109985 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.28
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4