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

• ChemBase编号: 384733
• 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)COc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H15FN6O3/c1-8(13-18-15(24)22-21-13)17-14(23)12-6-10(19-20-12)7-25-11-4-2-3-9(16)5-11/h2-6,8H,7H2,1H3,(H,17,23)(H,19,20)(H2,18,21,22,24)
• InChIKey: BGVSSXNHHUYOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-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-(3-fluorophenoxymethyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-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: 8.306661
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.076703
• LogD (pH = 7.4): 1.0293874
• Log P: 1.0773363
• 摩尔折射率: 85.6186 cm^3
• 极化性: 31.667377 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: -1.17
• LOG S: -2.04
• 极化表面积: 128.55 Å^2
• 可自由旋转的化学键: 6