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

• ChemBase编号: 768719
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O2/c1-18-12(9-19-7-5-15-10-19)16-17-13(18)11-4-3-6-20(8-11)14(21)22-2/h5,7,10-11H,3-4,6,8-9H2,1-2H3
• InChIKey: SOUXRPUIZRVFNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.49
• LOG S: -2.31
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 81.8246 cm^3
• 极化性: 30.331682 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8928417
• LogD (pH = 7.4): -0.4280801
• Log P: -0.3673707