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

• ChemBase编号: 674746
• 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)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)Cn1cncc1
• InChI: InChI=1S/C20H26N6O/c1-2-26-19(14-25-11-8-21-15-25)22-23-20(26)17-6-9-24(10-7-17)13-16-4-3-5-18(27)12-16/h3-5,8,11-12,15,17,27H,2,6-7,9-10,13-14H2,1H3
• InChIKey: WVYRDRONOPYKFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.756513
• LogD (pH = 7.4): 0.47598293
• Log P: 1.1961368
• 摩尔折射率: 107.4259 cm^3
• 极化性: 39.99971 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: 1.18
• LOG S: -1.29
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6