N-(butan-2-yl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 499526
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N(C(CC)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1cc([nH]n1)COc1ccccc1)C)C
• InChI: InChI=1S/C16H21N3O2/c1-4-12(2)19(3)16(20)15-10-13(17-18-15)11-21-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,17,18)
• InChIKey: JCQMKSUZPUFQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7439687
• LogD (pH = 7.4): 2.7431056
• Log P: 2.743981
• 摩尔折射率: 82.8899 cm^3
• 极化性: 31.295431 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6