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

• ChemBase编号: 512888
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)OCC)CCC1)C
• Canonical SMILES: CCOC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C15H22N6O2/c1-3-23-15(22)21-7-4-5-12(9-21)14-18-17-13(19(14)2)10-20-8-6-16-11-20/h6,8,11-12H,3-5,7,9-10H2,1-2H3
• InChIKey: XELJHFKRROTENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 3-[5-(1H-imidazol-1-ylmethyl)-4-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): -0.53603375
• LogD (pH = 7.4): -0.07127215
• Log P: -0.010562746
• 摩尔折射率: 86.5732 cm^3
• 极化性: 32.16131 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: 0.04
• LOG S: -2.87
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5