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

• ChemBase编号: 400438
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2/c1-4-24-16(23)21-8-5-13(6-9-21)15-19-18-14(20(15)3)11-22-10-7-17-12(22)2/h7,10,13H,4-6,8-9,11H2,1-3H3
• InChIKey: XCMFLDPFCOVCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-methyl-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-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{4-methyl-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): -1.0484991
• LogD (pH = 7.4): -0.2657085
• Log P: -0.043405473
• 摩尔折射率: 91.1679 cm^3
• 极化性: 33.91804 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.99
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5