[5-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 348856
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H26N6O/c1-15-18(22-14-21-15)12-25-9-7-16(8-10-25)11-19-23-24-20(13-27)26(19)17-5-3-2-4-6-17/h2-6,14,16,27H,7-13H2,1H3,(H,21,22)
• InChIKey: AUJZHQPHWNPFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
• 别名: [5-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.604355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.149141
• LogD (pH = 7.4): -0.28670645
• Log P: 0.53744173
• 摩尔折射率: 117.144 cm^3
• 极化性: 40.77311 Å^3
• 极化表面积: 82.86 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: 2
• Log P: 0.4
• LOG S: -1.21
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6