1-{3-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 323062
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nc(n(n1)CC1CCCCC1)CCCN1C(=O)CCC1)Cn1ncnc1
• Canonical SMILES: O=C1CCCN1CCCc1nc(nn1CC1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C19H29N7O/c27-19-9-5-11-24(19)10-4-8-18-22-17(13-25-15-20-14-21-25)23-26(18)12-16-6-2-1-3-7-16/h14-16H,1-13H2
• InChIKey: MXBIQGORMAGGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5277395
• LogD (pH = 7.4): 1.5279707
• Log P: 1.5279735
• 摩尔折射率: 126.5719 cm^3
• 极化性: 39.017895 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 8