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

• ChemBase编号: 356664
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-3-21-13(11-20-8-4-7-16-20)17-18-14(21)12-5-9-19(10-6-12)15(22)23-2/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: JONVWNQQFBGOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-ethyl-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): 0.15590242
• LogD (pH = 7.4): 0.15618026
• Log P: 0.15618381
• 摩尔折射率: 97.7791 cm^3
• 极化性: 32.155174 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: 0.37
• LOG S: -1.84
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5