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

• ChemBase编号: 463438
• 分子式: C19H16FN7O
• 平均质量: 377.3750432
• 单一同位素质量: 377.14003639
• SMILES: n1(ncc(c1)CN(C(=O)c1c(c2nnn[nH]2)cccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccccc1c1[nH]nnn1)C
• InChI: InChI=1S/C19H16FN7O/c1-26(11-13-10-21-27(12-13)15-8-6-14(20)7-9-15)19(28)17-5-3-2-4-16(17)18-22-24-25-23-18/h2-10,12H,11H2,1H3,(H,22,23,24,25)
• InChIKey: OYOWXFJAUAGCQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3153561
• LogD (pH = 7.4): 0.90232
• Log P: 2.504792
• 摩尔折射率: 115.4827 cm^3
• 极化性: 38.52396 Å^3
• 极化表面积: 92.59 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: 1.03
• LOG S: -2.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5