N-(butan-2-yl)-3-methyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 508285
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C(CC)C)[nH]nc(c1)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]nc(c1)C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3O/c1-5-14(4)20(11-15-8-6-12(2)7-9-15)17(21)16-10-13(3)18-19-16/h6-10,14H,5,11H2,1-4H3,(H,18,19)
• InChIKey: SRASYWXVPQAZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-methyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[(4-methylphenyl)methyl]-N-(sec-butyl)-2H-pyrazole-3-carboxamide
• 别名: N-(sec-butyl)-3-methyl-N-(4-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.838978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1604116
• LogD (pH = 7.4): 3.1590524
• Log P: 3.1605935
• 摩尔折射率: 86.4314 cm^3
• 极化性: 32.30129 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5