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

• ChemBase编号: 469359
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H18N6O3/c1-10-18-15(22-19-10)8-17-16(23)14-6-11(20-21-14)9-25-13-5-3-4-12(7-13)24-2/h3-7H,8-9H2,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: BOPSXVLHOZGESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.773175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9580474
• LogD (pH = 7.4): 0.94092345
• Log P: 0.9586088
• 摩尔折射率: 92.1905 cm^3
• 极化性: 33.8071 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: -0.76
• LOG S: -2.36
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 7