5-(3-methoxyphenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 713405
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C15H16N6O3/c1-23-11-3-2-4-12(6-11)24-8-10-5-13(20-19-10)15(22)16-7-14-17-9-18-21-14/h2-6,9H,7-8H2,1H3,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: MHHWBOMOYFFXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.608892
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7203351
• LogD (pH = 7.4): 0.69493175
• Log P: 0.7207425
• 摩尔折射率: 87.7498 cm^3
• 极化性: 32.054005 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: -0.83
• LOG S: -2.19
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 7