N-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]acetamide

• ChemBase编号: 454960
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1ccc(NC(=O)C)cc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H30N4O2/c1-17(30)28-19-7-5-18(6-8-19)15-26-23-13-25(2,3)14-24-22(23)16-27-29(24)20-9-11-21(31-4)12-10-20/h5-12,16,23,26H,13-15H2,1-4H3,(H,28,30)
• InChIKey: YANDVLUITHXKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81415427
• LogD (pH = 7.4): 2.3936477
• Log P: 3.7618783
• 摩尔折射率: 124.8435 cm^3
• 极化性: 48.009636 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.44
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5