2-chloro-5-acetamido-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide

• ChemBase编号: 602364
• 分子式: C15H16ClN5O2
• 平均质量: 333.77284
• 单一同位素质量: 333.09925246
• SMILES: n12c(nnc1CCC2)CNC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1nnc2n1CCC2)Cl
• InChI: InChI=1S/C15H16ClN5O2/c1-9(22)18-10-4-5-12(16)11(7-10)15(23)17-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,17,23)(H,18,22)
• InChIKey: COXKACXDUUKCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.115831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18140493
• LogD (pH = 7.4): 0.18177341
• Log P: 0.18177886
• 摩尔折射率: 89.0442 cm^3
• 极化性: 32.035378 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.16
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4