2-(dimethylamino)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methylphenyl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 524791
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C(=O)(N(Cc1cn(nc1)C)CC(C)C)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CC(CN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)12-24(14-17-11-21-23(6)13-17)20(25)19(22(4)5)18-9-7-8-16(3)10-18/h7-11,13,15,19H,12,14H2,1-6H3
• InChIKey: QMCKLVLIIBVJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methylphenyl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-N-isobutyl-2-(3-methylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2630022
• LogD (pH = 7.4): 2.8555672
• Log P: 3.1550493
• 摩尔折射率: 114.3476 cm^3
• 极化性: 39.563946 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7