N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 817499
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1n(c2c(c1CNC(=O)C(c1cc(ccc1)C)N(C)C)cc(cc2)C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nn(c2c1cc(C)cc2)C)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-14-7-6-8-16(11-14)20(24(3)4)21(26)22-13-18-17-12-15(2)9-10-19(17)25(5)23-18/h6-12,20H,13H2,1-5H3,(H,22,26)
• InChIKey: WMFXVTSIRHOROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.781294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.444705
• LogD (pH = 7.4): 3.0194836
• Log P: 3.3008413
• 摩尔折射率: 116.5534 cm^3
• 极化性: 41.49917 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5