4-[3-(1-ethyl-1H-pyrazol-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid

• ChemBase编号: 702801
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13N5O3/c1-2-18-8-10(7-15-18)12-16-17-14(22)19(12)11-5-3-9(4-6-11)13(20)21/h3-8H,2H2,1H3,(H,17,22)(H,20,21)
• InChIKey: OCBBCLZWBJTVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-pyrazol-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid
• IUPAC传统名: 4-[3-(1-ethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoic acid
• 别名: 4-[3-(1-ethyl-1H-pyrazol-4-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.030391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13716562
• LogD (pH = 7.4): -1.529323
• Log P: 1.6182015
• 摩尔折射率: 89.4186 cm^3
• 极化性: 28.7502 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.1
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 4