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

• ChemBase编号: 524162
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1n2c(nn1)CCC2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1nnc2n1CCC2)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-2-23-17(13-7-4-3-5-8-13)22-25(18(23)27)12-16(26)19-11-15-21-20-14-9-6-10-24(14)15/h3-5,7-8H,2,6,9-12H2,1H3,(H,19,26)
• InChIKey: UEYWTTXAQZLBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.760504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28528053
• LogD (pH = 7.4): 0.28564814
• Log P: 0.28565452
• 摩尔折射率: 100.5249 cm^3
• 极化性: 36.98197 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.23
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 6