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

• ChemBase编号: 643091
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)C(OC(C)C)C
• Canonical SMILES: CC(OC(c1nnc(n1c1cc(nn1C)C)SCC(=O)O)C)C
• InChI: InChI=1S/C14H21N5O3S/c1-8(2)22-10(4)13-15-16-14(23-7-12(20)21)19(13)11-6-9(3)17-18(11)5/h6,8,10H,7H2,1-5H3,(H,20,21)
• InChIKey: NYBACWOOLCGEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.275967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8282124
• LogD (pH = 7.4): -2.188142
• Log P: 0.37494582
• 摩尔折射率: 109.9906 cm^3
• 极化性: 33.44523 Å^3
• 极化表面积: 95.06 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.67
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7