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

• ChemBase编号: 547351
• 分子式: C15H15FN6O3
• 平均质量: 346.3164032
• 单一同位素质量: 346.11896659
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1n[nH]c(c1)COc1c(F)cccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H15FN6O3/c1-8(13-18-15(24)22-21-13)17-14(23)11-6-9(19-20-11)7-25-12-5-3-2-4-10(12)16/h2-6,8H,7H2,1H3,(H,17,23)(H,19,20)(H2,18,21,22,24)
• InChIKey: JEFHZKUYTVIHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.306652
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.076703
• LogD (pH = 7.4): 1.0293864
• Log P: 1.0773363
• 摩尔折射率: 85.6186 cm^3
• 极化性: 31.667692 Å^3
• 极化表面积: 120.5 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: 4
• Log P: -1.27
• LOG S: -1.95
• 极化表面积: 128.55 Å^2
• 可自由旋转的化学键: 6