1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 373288
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(ncnn1CC)CN1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H25N5O/c1-2-20-14(16-12-17-20)11-18-7-5-6-13(10-18)15(21)19-8-3-4-9-19/h12-13H,2-11H2,1H3
• InChIKey: UEHUURATJJVRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1418128
• LogD (pH = 7.4): 0.21753134
• Log P: 0.36118248
• 摩尔折射率: 94.1383 cm^3
• 极化性: 31.400354 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4