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

• ChemBase编号: 459904
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)C)Cn1ncnc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C13H19N7O2/c1-18-11(7-20-9-14-8-15-20)16-17-12(18)10-3-5-19(6-4-10)13(21)22-2/h8-10H,3-7H2,1-2H3
• InChIKey: QJXNXZQYDHGICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88751763
• LogD (pH = 7.4): -0.8871485
• Log P: -0.8871438
• 摩尔折射率: 92.2046 cm^3
• 极化性: 29.491877 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.19
• LOG S: -1.72
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 4