6-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 691961
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C19H20FN5O2/c1-12-22-19-21-11-16(18(27)25(19)23-12)17(26)24-8-6-14(7-9-24)10-13-2-4-15(20)5-3-13/h2-5,11,14H,6-10H2,1H3,(H,21,22,23)
• InChIKey: GSKMEGGTNZKSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.970907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0279691
• LogD (pH = 7.4): 3.0268605
• Log P: 3.0279849
• 摩尔折射率: 100.1383 cm^3
• 极化性: 36.388855 Å^3
• 极化表面积: 80.12 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: 1.76
• LOG S: -3.4
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3