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

• ChemBase编号: 824844
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccn1C)Cn1cncc1
• InChI: InChI=1S/C18H26N8/c1-3-26-17(13-25-11-6-19-14-25)21-22-18(26)15-4-8-24(9-5-15)12-16-20-7-10-23(16)2/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3
• InChIKey: VBBNPFJTTBZVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-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-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1341932
• LogD (pH = 7.4): -0.3459388
• Log P: -0.10981007
• 摩尔折射率: 102.6235 cm^3
• 极化性: 37.981133 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.33
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6