1-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 494463
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nc(n1)Cn1ncnc1)CN1C(=O)CCC1)c1c2c(ccc1)CCC2
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1c1cccc2c1CCC2)Cn1ncnc1
• InChI: InChI=1S/C19H21N7O/c27-19-8-3-9-24(19)11-18-22-17(10-25-13-20-12-21-25)23-26(18)16-7-2-5-14-4-1-6-15(14)16/h2,5,7,12-13H,1,3-4,6,8-11H2
• InChIKey: FXTZGAAQBUFINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-(2,3-dihydro-1H-inden-4-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6494949
• LogD (pH = 7.4): 1.6497086
• Log P: 1.6497114
• 摩尔折射率: 113.712 cm^3
• 极化性: 38.14035 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.17
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5