N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 613234
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCn1ncnc1)C
• Canonical SMILES: CN(C(=O)CCn1ncnc1)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN6O/c1-22(15(24)6-7-23-11-18-10-20-23)9-13-8-19-21-16(13)12-2-4-14(17)5-3-12/h2-5,8,10-11H,6-7,9H2,1H3,(H,19,21)
• InChIKey: GLYGUSSPBNELPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8082321
• LogD (pH = 7.4): 0.8085455
• Log P: 0.8085773
• 摩尔折射率: 100.0652 cm^3
• 极化性: 33.680267 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.6
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6