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

• ChemBase编号: 863235
• 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)N(Cc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N(Cc1cccc(c1C)C)C
• InChI: InChI=1S/C21H23N3O2/c1-15-8-7-9-17(16(15)2)13-24(3)21(25)20-12-18(22-23-20)14-26-19-10-5-4-6-11-19/h4-12H,13-14H2,1-3H3,(H,22,23)
• InChIKey: BZZLEUIASKFXCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.199379
• LogD (pH = 7.4): 4.1985126
• Log P: 4.1993914
• 摩尔折射率: 103.8935 cm^3
• 极化性: 38.8907 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: 2.6
• LOG S: -3.97
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6