N-methyl-5-(phenoxymethyl)-N-(1-phenylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 537487
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(C(c2ccccc2)CC)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)COc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-3-20(16-10-6-4-7-11-16)24(2)21(25)19-14-17(22-23-19)15-26-18-12-8-5-9-13-18/h4-14,20H,3,15H2,1-2H3,(H,22,23)
• InChIKey: PIFSDRRDTPITQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-(1-phenylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(phenoxymethyl)-N-(1-phenylpropyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(1-phenylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.111634
• LogD (pH = 7.4): 4.1107583
• Log P: 4.111646
• 摩尔折射率: 102.7539 cm^3
• 极化性: 39.045944 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7