4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 238928
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c12c(N3CC(C(=O)O)C(C3)C)nccn1cnn2
• Canonical SMILES: OC(=O)C1CN(CC1C)c1nccn2c1nnc2
• InChI: InChI=1S/C11H13N5O2/c1-7-4-16(5-8(7)11(17)18)9-10-14-13-6-15(10)3-2-12-9/h2-3,6-8H,4-5H2,1H3,(H,17,18)
• InChIKey: LUVOFKXPYWROLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid
• 别名: 4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD20064195
• PubChem SID: 164294838
• PubChem CID: 64367537

理论计算性质

• Acid pKa: 3.8020506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2733655
• LogD (pH = 7.4): -3.8311162
• Log P: -0.566651
• 摩尔折射率: 66.8363 cm^3
• 极化性: 23.593779 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.084

产品相关信息

• 纯度: 95%