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

• ChemBase编号: 730034
• 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)NCCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-15-8-9-16(2)17(12-15)10-11-22-21(25)20-13-18(23-24-20)14-26-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: GLBLWDGQHALZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.25

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.114055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.264272
• LogD (pH = 7.4): 4.2562723
• Log P: 4.2643766
• 摩尔折射率: 103.7518 cm^3
• 极化性: 38.89247 Å^3
• 极化表面积: 67.01 Å^2