N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 525773
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C20H30N4O/c1-14-9-8-10-15(11-14)18(23(5)6)19(25)24(7)13-16-12-17(22-21-16)20(2,3)4/h8-12,18H,13H2,1-7H3,(H,21,22)
• InChIKey: AWHAYKRIRASORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.413502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7450532
• LogD (pH = 7.4): 3.3382852
• Log P: 3.6379778
• 摩尔折射率: 103.5588 cm^3
• 极化性: 39.564102 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.54
• LOG S: -4.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6