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

• ChemBase编号: 787781
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1ccccc1C)N(C)C)CC(C)C
• InChI: InChI=1S/C21H32N4O/c1-7-25-19(13-17(23-25)12-15(2)3)21(26)22-14-20(24(5)6)18-11-9-8-10-16(18)4/h8-11,13,15,20H,7,12,14H2,1-6H3,(H,22,26)
• InChIKey: PGLLINUZJNJPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89944726
• LogD (pH = 7.4): 2.670305
• Log P: 3.6320312
• 摩尔折射率: 119.2737 cm^3
• 极化性: 41.118206 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8