ethyl 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 778543
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H26N6O2/c1-4-23-15(12-22-11-8-18-13(22)3)19-20-16(23)14-6-9-21(10-7-14)17(24)25-5-2/h8,11,14H,4-7,9-10,12H2,1-3H3
• InChIKey: HYTUBJKXNQRFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69167966
• LogD (pH = 7.4): 0.09110003
• Log P: 0.31340247
• 摩尔折射率: 95.9165 cm^3
• 极化性: 35.75009 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.24
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6