1-[2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 842744
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(CCN2C(=O)CCC2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCN1CCCC1=O)Cn1ccnc1C
• InChI: InChI=1S/C20H31N7O/c1-3-27-18(15-26-12-8-21-16(26)2)22-23-20(27)17-6-10-24(11-7-17)13-14-25-9-4-5-19(25)28/h8,12,17H,3-7,9-11,13-15H2,1-2H3
• InChIKey: LCCNAZNHLPTQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9533856
• LogD (pH = 7.4): -1.4009957
• Log P: -0.4170491
• 摩尔折射率: 110.4587 cm^3
• 极化性: 41.27227 Å^3
• 极化表面积: 72.08 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: 0
• Log P: 0.26
• LOG S: -3.54
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7