1-(2-aminoethyl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 672052
• 分子式: C14H16FN7O
• 平均质量: 317.3215432
• 单一同位素质量: 317.14003639
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C14H16FN7O/c1-21(14(23)12-7-22(5-4-16)20-19-12)8-13-17-10-3-2-9(15)6-11(10)18-13/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18)
• InChIKey: XXDXTOCAIKBLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.08463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0160182
• LogD (pH = 7.4): -2.0409243
• Log P: -0.052587118
• 摩尔折射率: 92.8345 cm^3
• 极化性: 31.529533 Å^3
• 极化表面积: 105.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.83
• 极化表面积: 105.72 Å^2