4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 646923
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccc(cc2)O)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1)O)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-2-26-18(14-25-11-3-10-21-25)22-23-19(26)15-8-12-24(13-9-15)20(28)16-4-6-17(27)7-5-16/h3-7,10-11,15,27H,2,8-9,12-14H2,1H3
• InChIKey: LCIMFHARKVBXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0867497
• LogD (pH = 7.4): 1.051643
• Log P: 1.0875018
• 摩尔折射率: 118.8069 cm^3
• 极化性: 39.56455 Å^3
• 极化表面积: 89.07 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: 0.61
• LOG S: -1.92
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5