1-[(diethylcarbamoyl)methyl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463888
• 分子式: C19H24FN7O2
• 平均质量: 401.4379632
• 单一同位素质量: 401.19755126
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)CC
• InChI: InChI=1S/C19H24FN7O2/c1-4-26(5-2)18(28)12-27-11-16(23-24-27)19(29)25(3)9-8-17-21-14-7-6-13(20)10-15(14)22-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: GYRZWKVSSICNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7696441
• LogD (pH = 7.4): 0.9957761
• Log P: 0.99969393
• 摩尔折射率: 116.7815 cm^3
• 极化性: 40.506344 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.92
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6