2-(2,3-dihydro-1H-inden-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 521532
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H20N4O/c22-17(10-13-8-7-12-4-1-2-5-14(12)13)18-11-16-20-19-15-6-3-9-21(15)16/h1-2,4-5,13H,3,6-11H2,(H,18,22)
• InChIKey: QCVFFPJMAMTLJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1010984
• LogD (pH = 7.4): 1.1014675
• Log P: 1.1014725
• 摩尔折射率: 85.8164 cm^3
• 极化性: 31.94474 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4