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

• ChemBase编号: 829499
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6O/c1-3-27-20(15-26-12-9-22-16(26)2)23-24-21(27)18-7-10-25(11-8-18)14-17-5-4-6-19(28)13-17/h4-6,9,12-13,18,28H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: TWVYBEWHDDEDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.112918
• LogD (pH = 7.4): 0.4379379
• Log P: 1.3132489
• 摩尔折射率: 111.8666 cm^3
• 极化性: 41.76315 Å^3
• 极化表面积: 72.0 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: 1.26
• LOG S: -1.46
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6