1-(2-{4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase编号: 478653
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H27N7O2/c1-13-17(14(2)27-21-13)16-4-3-7-25(16)18(26)15-12-24(22-20-15)11-10-23-8-5-19-6-9-23/h12,16,19H,3-11H2,1-2H3
• InChIKey: GJWQZEUZBRDDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC传统名: 1-(2-{4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• 别名: 1-[2-(4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.074296
• LogD (pH = 7.4): -1.7518573
• Log P: 0.0723035
• 摩尔折射率: 113.5997 cm^3
• 极化性: 38.193153 Å^3
• 极化表面积: 92.32 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: 7
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.98
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5