2-{[(5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid

• ChemBase编号: 33618
• 分子式: C12H15N5O4S
• 平均质量: 325.3436
• 单一同位素质量: 325.08447499
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: OC(=O)CSCc1noc(n1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C12H15N5O4S/c1-7-8(4-14-17(7)2)3-13-11(20)12-15-9(16-21-12)5-22-6-10(18)19/h4H,3,5-6H2,1-2H3,(H,13,20)(H,18,19)
• InChIKey: VEDATRHZWFMGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid
• IUPAC传统名: {[(5-{[(1,5-dimethylpyrazol-4-yl)methyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid
• 别名: ({[5-({[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]amino }carbonyl)-1,2,4-oxadiazol-3-yl]methyl}thio)acetic

登记号

• MDL号: MFCD12026885
• PubChem SID: 160996925
• PubChem CID: 25219312

理论计算性质

• Acid pKa: 3.4364822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.409649
• LogD (pH = 7.4): -3.7731917
• Log P: -0.5403633
• 摩尔折射率: 92.1289 cm^3
• 极化性: 29.401657 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false