N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 469184
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc([nH]n1)N)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H19N7O3/c1-2-25-6-5-22-11-4-3-9(7-10(11)18-15(22)24)13(23)17-8-12-19-14(16)21-20-12/h3-4,7H,2,5-6,8H2,1H3,(H,17,23)(H,18,24)(H3,16,19,20,21)
• InChIKey: WQZLZMWHUPJGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.367619
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5446106
• LogD (pH = 7.4): 0.5175319
• Log P: 0.5608596
• 摩尔折射率: 94.0364 cm^3
• 极化性: 33.273243 Å^3
• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.68
• LOG S: -2.78
• 极化表面积: 143.71 Å^2
• 可自由旋转的化学键: 7