N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 393250
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)CC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-14(2)11-16-12-18(22(3)21-16)19(24)23(9-10-25-4)13-15-7-5-6-8-17(15)20/h5-8,12,14H,9-11,13H2,1-4H3
• InChIKey: AKIUHAJWCUCFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2-chlorobenzyl)-3-isobutyl-N-(2-methoxyethyl)-1-methyl-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): 3.4640517
• LogD (pH = 7.4): 3.4641345
• Log P: 3.4641354
• 摩尔折射率: 112.5396 cm^3
• 极化性: 38.551727 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.45
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8