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

• ChemBase编号: 621284
• 分子式: C17H25N9
• 平均质量: 355.4407
• 单一同位素质量: 355.22329185
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccn1C)Cn1cncn1
• InChI: InChI=1S/C17H25N9/c1-3-26-16(11-25-13-18-12-20-25)21-22-17(26)14-4-7-24(8-5-14)10-15-19-6-9-23(15)2/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3
• InChIKey: GWFZWHYPOWUTHM-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-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): -1.9680376
• LogD (pH = 7.4): -0.6469997
• Log P: -0.4736757
• 摩尔折射率: 112.8495 cm^3
• 极化性: 37.11226 Å^3
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -1.77
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6