5-(2-methoxyphenoxymethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 820698
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H21N5O3/c1-22-9-8-19-17(22)11-23(2)18(24)14-10-13(20-21-14)12-26-16-7-5-4-6-15(16)25-3/h4-10H,11-12H2,1-3H3,(H,20,21)
• InChIKey: DWPVAVBJUVZBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64452463
• LogD (pH = 7.4): 1.1746945
• Log P: 1.1932498
• 摩尔折射率: 97.4528 cm^3
• 极化性: 36.492615 Å^3
• 极化表面积: 85.27 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.69
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 7