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

• ChemBase编号: 861745
• 分子式: C18H27N9
• 平均质量: 369.46728
• 单一同位素质量: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)CCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H27N9/c1-3-7-26-10-6-20-16(26)11-25-8-4-15(5-9-25)18-23-22-17(24(18)2)12-27-14-19-13-21-27/h6,10,13-15H,3-5,7-9,11-12H2,1-2H3
• InChIKey: DXJICHICDYWAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4511843
• LogD (pH = 7.4): -0.12422956
• Log P: 0.0488467
• 摩尔折射率: 117.3735 cm^3
• 极化性: 38.94784 Å^3
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.33
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7