N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 838179
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6O2/c1-23-10-12-7-11(17-18-12)8-16-15(22)14-9-21(20-19-14)13-5-3-2-4-6-13/h2-7,9H,8,10H2,1H3,(H,16,22)(H,17,18)
• InChIKey: FTDLCPQVRMPWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0442231
• LogD (pH = 7.4): 1.0442097
• Log P: 1.044262
• 摩尔折射率: 85.6022 cm^3
• 极化性: 32.007095 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.79
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6