4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-fluorobenzoyl)piperidine

• ChemBase编号: 818477
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(F)ccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(c1)F)Cn1cccn1
• InChI: InChI=1S/C20H23FN6O/c1-2-27-18(14-26-10-4-9-22-26)23-24-19(27)15-7-11-25(12-8-15)20(28)16-5-3-6-17(21)13-16/h3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3
• InChIKey: UBUAWPZLRJEQMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5334876
• LogD (pH = 7.4): 1.5337656
• Log P: 1.533769
• 摩尔折射率: 117.0424 cm^3
• 极化性: 38.641247 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.04
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5