2-{3-cyclopentyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 816347
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)C1(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1nc(nn1CC(=O)O)C1CCCC1
• InChI: InChI=1S/C19H23N3O3/c1-25-15-8-6-14(7-9-15)19(10-11-19)18-20-17(13-4-2-3-5-13)21-22(18)12-16(23)24/h6-9,13H,2-5,10-12H2,1H3,(H,23,24)
• InChIKey: WYYBAHYYKCDWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopentyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.657837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8871626
• LogD (pH = 7.4): 0.3768631
• Log P: 3.6151874
• 摩尔折射率: 114.8392 cm^3
• 极化性: 35.69191 Å^3
• 极化表面积: 77.24 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: 2.73
• LOG S: -3.63
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6