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

• ChemBase编号: 332189
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N4O3/c23-17(24)11-4-3-5-13(8-11)22-16(20-21-18(22)25)9-12-10-19-15-7-2-1-6-14(12)15/h1-8,10,19H,9H2,(H,21,25)(H,23,24)
• InChIKey: FYBUCFZPTCCQRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8937786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3006974
• LogD (pH = 7.4): -0.31007317
• Log P: 2.9124608
• 摩尔折射率: 90.9045 cm^3
• 极化性: 35.294765 Å^3
• 极化表面积: 97.79 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: 4
• 质子供体: 3
• Log P: 3.1
• LOG S: -4.28
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 4