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

• ChemBase编号: 635300
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(cnc2)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cncn1CC)Cn1cncc1
• InChI: InChI=1S/C19H28N8/c1-3-26-15-21-11-17(26)12-24-8-5-16(6-9-24)19-23-22-18(27(19)4-2)13-25-10-7-20-14-25/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3
• InChIKey: NUWCSYLLLVXYIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6241288
• LogD (pH = 7.4): -0.56724435
• Log P: 0.09383256
• 摩尔折射率: 107.9226 cm^3
• 极化性: 39.818554 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.21
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7