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

• ChemBase编号: 846646
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C15H22N6O2/c1-3-21-13(10-19-9-6-16-11-19)17-18-14(21)12-4-7-20(8-5-12)15(22)23-2/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: DJRXUDASVGTBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-ethyl-5-(1H-imidazol-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): -0.6919377
• LogD (pH = 7.4): -0.22717941
• Log P: -0.1664702
• 摩尔折射率: 86.7272 cm^3
• 极化性: 32.1612 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: -0.01
• LOG S: -2.82
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5