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

• ChemBase编号: 602075
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c[nH]cn1)Cn1ccnc1C
• InChI: InChI=1S/C18H26N8/c1-3-26-17(12-25-9-6-20-14(25)2)22-23-18(26)15-4-7-24(8-5-15)11-16-10-19-13-21-16/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: FOSBDIMISZEKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9532409
• LogD (pH = 7.4): -0.7277733
• Log P: -0.20211597
• 摩尔折射率: 102.3183 cm^3
• 极化性: 37.98385 Å^3
• 极化表面积: 80.45 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: 1
• Log P: -0.39
• LOG S: -1.75
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6