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

• ChemBase编号: 240609
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c12c(N3C(C(=O)O)(CCC3)C)nccn1c(nn2)C
• Canonical SMILES: OC(=O)C1(C)CCCN1c1nccn2c1nnc2C
• InChI: InChI=1S/C12H15N5O2/c1-8-14-15-10-9(13-5-7-16(8)10)17-6-3-4-12(17,2)11(18)19/h5,7H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: IBAYPSWHANEHFU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20164687
• PubChem SID: 164296519
• PubChem CID: 64372318

理论计算性质

• Acid pKa: 3.665943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9303218
• LogD (pH = 7.4): -3.3964372
• Log P: -0.25228554
• 摩尔折射率: 71.2627 cm^3
• 极化性: 25.342749 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): 0.732

产品相关信息

• 纯度: 95%