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

• ChemBase编号: 819488
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C16H17FN6O2/c1-25-10-13-6-12(19-20-13)7-18-16(24)15-9-23(22-21-15)8-11-4-2-3-5-14(11)17/h2-6,9H,7-8,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: IMOULZZGGZYWMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.33757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2534397
• LogD (pH = 7.4): 1.2534322
• Log P: 1.2534786
• 摩尔折射率: 100.9729 cm^3
• 极化性: 32.852932 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 0.01
• LOG S: -3.03
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7