1-[1-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 606179
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(nn1CCCC)C1CCCC1)C(N1C(=O)CCC1)C
• Canonical SMILES: CCCCn1nc(nc1C(N1CCCC1=O)C)C1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-3-4-12-21-17(13(2)20-11-7-10-15(20)22)18-16(19-21)14-8-5-6-9-14/h13-14H,3-12H2,1-2H3
• InChIKey: COALQNTZXWWVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[1-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.121031
• LogD (pH = 7.4): 3.1210535
• Log P: 3.1210537
• 摩尔折射率: 98.7648 cm^3
• 极化性: 33.469196 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6