4-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 852275
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)Cc1ncn[nH]1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C19H15N5O2/c25-19(26)15-8-6-14(7-9-15)18-17(13-4-2-1-3-5-13)21-12-24(18)10-16-20-11-22-23-16/h1-9,11-12H,10H2,(H,25,26)(H,20,22,23)
• InChIKey: XORVQPKAYOVDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.894048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3550932
• LogD (pH = 7.4): -0.18488178
• Log P: 1.5537074
• 摩尔折射率: 97.7447 cm^3
• 极化性: 38.64691 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.06
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5