N-[1-(4-fluorophenyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 491930
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)NC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H17FN6O/c18-12-2-4-14(5-3-12)23-10-6-13(7-11-23)20-16(25)15-21-17-19-8-1-9-24(17)22-15/h1-5,8-9,13H,6-7,10-11H2,(H,20,25)
• InChIKey: DSQOLAKFVWKZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)piperidin-4-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.901914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.213285
• LogD (pH = 7.4): 2.278182
• Log P: 2.2790766
• 摩尔折射率: 103.4069 cm^3
• 极化性: 33.312046 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3