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

• ChemBase编号: 444479
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(c(nn1)C1CN(C(=O)OCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCOC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-3-23-15(22)20-8-4-6-12(10-20)14-18-17-13(19(14)2)11-21-9-5-7-16-21/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3
• InChIKey: NEQYDKDDKAQNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.31180754
• LogD (pH = 7.4): 0.31208768
• Log P: 0.31209126
• 摩尔折射率: 97.6251 cm^3
• 极化性: 32.15528 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: 0.41
• LOG S: -1.87
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5