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

• ChemBase编号: 666433
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc[nH]c2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c[nH]cn1)Cn1cccn1
• InChI: InChI=1S/C17H24N8/c1-2-25-16(12-24-7-3-6-20-24)21-22-17(25)14-4-8-23(9-5-14)11-15-10-18-13-19-15/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,18,19)
• InChIKey: UVUIGDCMUHPQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7450366
• LogD (pH = 7.4): -0.30345055
• Log P: -0.0025266798
• 摩尔折射率: 108.9295 cm^3
• 极化性: 36.21604 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: -0.09
• LOG S: -1.91
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6