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

• ChemBase编号: 679960
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(F)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1F)Cn1cccn1
• InChI: InChI=1S/C19H21FN6O/c1-24-17(13-26-10-4-9-21-26)22-23-18(24)14-7-11-25(12-8-14)19(27)15-5-2-3-6-16(15)20/h2-6,9-10,14H,7-8,11-13H2,1H3
• InChIKey: JXVRLASJXSHNBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.176671
• LogD (pH = 7.4): 1.1769575
• Log P: 1.1769611
• 摩尔折射率: 112.2938 cm^3
• 极化性: 36.811306 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.26
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4