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

• ChemBase编号: 339051
• 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)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccn1CC)Cn1cncn1
• InChI: InChI=1S/C18H27N9/c1-3-25-10-7-20-16(25)11-24-8-5-15(6-9-24)18-23-22-17(27(18)4-2)12-26-14-19-13-21-26/h7,10,13-15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: HMADGCQSNGEONF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6595092
• LogD (pH = 7.4): -0.30527398
• Log P: -0.116867736
• 摩尔折射率: 117.5981 cm^3
• 极化性: 38.94768 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