N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 501429
• 分子式: C15H15FN6O
• 平均质量: 314.3176032
• 单一同位素质量: 314.12913735
• SMILES: n1(C(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)F)C)ncnc1
• Canonical SMILES: CC(n1ncnc1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN6O/c1-10(22-9-17-8-20-22)15(23)18-6-12-7-19-21-14(12)11-2-4-13(16)5-3-11/h2-5,7-10H,6H2,1H3,(H,18,23)(H,19,21)
• InChIKey: OEAGOYGYQBXMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.191335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3821884
• LogD (pH = 7.4): 1.3824974
• Log P: 1.382502
• 摩尔折射率: 94.7135 cm^3
• 极化性: 31.851574 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5