N-[1-(2-methoxyphenyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 494621
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(C(c2c(OC)cccc2)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1n[nH]c(c1)COc1ccccc1)C)C
• InChI: InChI=1S/C21H23N3O3/c1-15(18-11-7-8-12-20(18)26-3)24(2)21(25)19-13-16(22-23-19)14-27-17-9-5-4-6-10-17/h4-13,15H,14H2,1-3H3,(H,22,23)
• InChIKey: BATDVNUCFJXKFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.43144
• LogD (pH = 7.4): 3.430565
• Log P: 3.4314525
• 摩尔折射率: 104.6931 cm^3
• 极化性: 39.720142 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.13
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6