2-({4-methyl-5-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase编号: 513463
• 分子式: C10H17N3O3S
• 平均质量: 259.32528
• 单一同位素质量: 259.09906242
• SMILES: n1(c(nnc1SCC(=O)O)C(OC(C)C)C)C
• Canonical SMILES: CC(OC(c1nnc(n1C)SCC(=O)O)C)C
• InChI: InChI=1S/C10H17N3O3S/c1-6(2)16-7(3)9-11-12-10(13(9)4)17-5-8(14)15/h6-7H,5H2,1-4H3,(H,14,15)
• InChIKey: CNRTZWARJKMRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-methyl-5-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC传统名: {[5-(1-isopropoxyethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-isopropoxyethyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.42415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1791245
• LogD (pH = 7.4): -2.509257
• Log P: 0.88820714
• 摩尔折射率: 67.1455 cm^3
• 极化性: 25.28323 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -0.45
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6