N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 429325
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-14(2)25-17(5)19(16(4)22-25)13-24(8)21(26)20(23(6)7)18-12-10-9-11-15(18)3/h9-12,14,20H,13H2,1-8H3
• InChIKey: LMHRKPUHMUUQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.069866
• LogD (pH = 7.4): 2.6881306
• Log P: 3.0150607
• 摩尔折射率: 119.512 cm^3
• 极化性: 41.246517 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6