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

• ChemBase编号: 725866
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)Cn1cncc1
• InChI: InChI=1S/C17H24N8/c1-2-25-16(12-24-10-7-18-13-24)21-22-17(25)14-3-8-23(9-4-14)11-15-19-5-6-20-15/h5-7,10,13-14H,2-4,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: QTKDZOQSHJXAEI-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-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1857102
• LogD (pH = 7.4): -0.5271044
• Log P: -0.33348614
• 摩尔折射率: 97.7268 cm^3
• 极化性: 36.222984 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: 0.04
• LOG S: -2.02
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6