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

• ChemBase编号: 416908
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H26N6O/c1-15-21-8-11-26(15)14-19-22-23-20(24(19)2)17-6-9-25(10-7-17)13-16-4-3-5-18(27)12-16/h3-5,8,11-12,17,27H,6-7,9-10,13-14H2,1-2H3
• InChIKey: GJLCJJLZOYEJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{4-methyl-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-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 3-[(4-{4-methyl-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: 9.45599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.471309
• LogD (pH = 7.4): 0.079566576
• Log P: 0.9561695
• 摩尔折射率: 107.118 cm^3
• 极化性: 39.922836 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.91
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5