1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 328579
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2)C(=O)O
• InChI: InChI=1S/C15H21N5O3/c1-2-4-15(13(22)23)5-3-6-19(9-15)8-11-7-12(21)20-14(18-11)16-10-17-20/h7,10H,2-6,8-9H2,1H3,(H,22,23)(H,16,17,18)
• InChIKey: SXEYJAKYTMOGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9414182
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1774813
• LogD (pH = 7.4): -1.2070851
• Log P: -1.177684
• 摩尔折射率: 87.2415 cm^3
• 极化性: 31.805777 Å^3
• 极化表面积: 100.35 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: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.05
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5