1-(2-ethoxyethyl)-2-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 479812
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n3c(nn1)CCC3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H22N6O3/c1-2-27-9-8-23-14-6-5-12(10-13(14)20-18(23)26)17(25)19-11-16-22-21-15-4-3-7-24(15)16/h5-6,10H,2-4,7-9,11H2,1H3,(H,19,25)(H,20,26)
• InChIKey: VMDIVVCIJSLURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-2-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-2-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.734874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13335481
• LogD (pH = 7.4): -0.13298741
• Log P: -0.1329808
• 摩尔折射率: 102.2212 cm^3
• 极化性: 36.744583 Å^3
• 极化表面积: 101.38 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: 2
• Log P: -0.17
• LOG S: -2.66
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 7