2-[3-(cyclopropylmethyl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 341711
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nc(n1)CC1CC1)Cn1c(c(nc1)C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1Cn1cnc(c1C)C)CC1CC1
• InChI: InChI=1S/C19H21N5O2/c1-12-13(2)23(11-20-12)10-18-21-17(9-14-7-8-14)22-24(18)16-6-4-3-5-15(16)19(25)26/h3-6,11,14H,7-10H2,1-2H3,(H,25,26)
• InChIKey: RXZLQNYSRGQYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-[(4,5-dimethylimidazol-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-{3-(cyclopropylmethyl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3687382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0708624
• LogD (pH = 7.4): 0.5954781
• Log P: 1.0844285
• 摩尔折射率: 98.981 cm^3
• 极化性: 37.117424 Å^3
• 极化表面积: 85.83 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: 3.04
• LOG S: -4.36
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6