6-fluoro-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 784790
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)NCCc1nncn1C(C)C
• InChI: InChI=1S/C15H17FN6O/c1-9(2)22-8-18-21-13(22)5-6-17-15(23)14-19-11-4-3-10(16)7-12(11)20-14/h3-4,7-9H,5-6H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: GNQRXIFCHRIEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.435724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80602944
• LogD (pH = 7.4): 0.77346206
• Log P: 0.8068569
• 摩尔折射率: 84.5113 cm^3
• 极化性: 31.839191 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5