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

• ChemBase编号: 717994
• 分子式: C16H23N9
• 平均质量: 341.41412
• 单一同位素质量: 341.20764178
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncc[nH]2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)Cn1cncn1
• InChI: InChI=1S/C16H23N9/c1-2-25-15(10-24-12-17-11-20-24)21-22-16(25)13-3-7-23(8-4-13)9-14-18-5-6-19-14/h5-6,11-13H,2-4,7-10H2,1H3,(H,18,19)
• InChIKey: AVAPSDRUBCHVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.0199459
• LogD (pH = 7.4): -0.82872105
• Log P: -0.69735175
• 摩尔折射率: 107.9528 cm^3
• 极化性: 35.356243 Å^3
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.618489
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -0.62
• LOG S: -1.46
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6