N-[1-(2,4-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 460659
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-14-9-10-19(15(2)11-14)16(3)22-21(25)20-12-17(23-24-20)13-26-18-7-5-4-6-8-18/h4-12,16H,13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: UWFVGKQCYGYIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2,4-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.392184
• LogD (pH = 7.4): 4.3840184
• Log P: 4.3922906
• 摩尔折射率: 103.4156 cm^3
• 极化性: 38.89042 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6