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

• ChemBase编号: 392521
• 分子式: C15H16FN7O
• 平均质量: 329.3322432
• 单一同位素质量: 329.14003639
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cn1nnc(n1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)Cn1nnc(n1)C
• InChI: InChI=1S/C15H16FN7O/c1-10-7-17-22(8-12-4-3-5-13(16)6-12)15(10)18-14(24)9-23-20-11(2)19-21-23/h3-7H,8-9H2,1-2H3,(H,18,24)
• InChIKey: IWWNQLJGAWMMQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0494628
• LogD (pH = 7.4): 2.04952
• Log P: 2.0495212
• 摩尔折射率: 110.2383 cm^3
• 极化性: 31.327074 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5