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

• ChemBase编号: 677867
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)COc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H17FN6O2/c1-9(15-19-10(2)20-23-15)18-16(24)14-7-12(21-22-14)8-25-13-5-3-4-11(17)6-13/h3-7,9H,8H2,1-2H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: KGQUGSAQFBQMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)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: 8.761743
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8256394
• LogD (pH = 7.4): 1.8080087
• Log P: 1.8261595
• 摩尔折射率: 90.4376 cm^3
• 极化性: 32.83528 Å^3
• 极化表面积: 108.58 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: 3
• Log P: -0.11
• LOG S: -2.93
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6