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

• ChemBase编号: 838290
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: n1n(c(nc1C1CCCC1)CCCN1C(=O)CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCCN1CCCc1nc(nn1c1ccc(c(c1)F)F)C1CCCC1
• InChI: InChI=1S/C20H24F2N4O/c21-16-10-9-15(13-17(16)22)26-18(7-3-11-25-12-4-8-19(25)27)23-20(24-26)14-5-1-2-6-14/h9-10,13-14H,1-8,11-12H2
• InChIKey: XOMVJPQAECOTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.743899
• LogD (pH = 7.4): 3.7439225
• Log P: 3.743923
• 摩尔折射率: 99.7428 cm^3
• 极化性: 37.65468 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: 3.25
• LOG S: -4.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6