N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 517970
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1ccccc1C)N(C)C)C)C
• InChI: InChI=1S/C20H30N4O/c1-14(2)11-16-12-18(24(6)22-16)20(25)21-13-19(23(4)5)17-10-8-7-9-15(17)3/h7-10,12,14,19H,11,13H2,1-6H3,(H,21,25)
• InChIKey: RYCOLKOKIDCPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5426336
• LogD (pH = 7.4): 2.313497
• Log P: 3.2752233
• 摩尔折射率: 114.5251 cm^3
• 极化性: 39.2747 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.83
• LOG S: -4.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7