N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 732779
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CN(CC(N(C(=O)c1cc(nn1C)CC(C)C)C)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)12-17-13-18(24(6)21-17)20(25)23(5)19(14-22(3)4)16-10-8-7-9-11-16/h7-11,13,15,19H,12,14H2,1-6H3
• InChIKey: WRHOCHNGYKVABN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41264132
• LogD (pH = 7.4): 2.1853702
• Log P: 2.985478
• 摩尔折射率: 114.3806 cm^3
• 极化性: 39.35253 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: 1.95
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7