5-(2-methoxyphenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 836508
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H20N6O3/c1-10(16-19-11(2)20-23-16)18-17(24)13-8-12(21-22-13)9-26-15-7-5-4-6-14(15)25-3/h4-8,10H,9H2,1-3H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: ZRRWKZHTBFYZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.761722
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4825848
• LogD (pH = 7.4): 1.4649531
• Log P: 1.4831046
• 摩尔折射率: 96.6844 cm^3
• 极化性: 35.638397 Å^3
• 极化表面积: 117.81 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: 6
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.77
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 7