5-(phenoxymethyl)-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 589021
• 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)NCc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-14-9-15(2)19(16(3)10-14)12-22-21(25)20-11-17(23-24-20)13-26-18-7-5-4-6-8-18/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: RFCHCIBXUBMCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(mesitylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4890313
• LogD (pH = 7.4): 4.4809318
• Log P: 4.4891367
• 摩尔折射率: 104.038 cm^3
• 极化性: 38.813263 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: 3.47
• LOG S: -4.71
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6