4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase编号: 519021
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(nc(nc1CCCC(=O)O)c1ccncc1)C1Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)CCCc1nc(nn1C1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c25-19(26)7-3-6-18-22-20(14-8-10-21-11-9-14)23-24(18)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-5,8-11,17H,3,6-7,12-13H2,(H,25,26)
• InChIKey: SMMWFMRLABGBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]butanoic acid
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 4.101206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8185517
• LogD (pH = 7.4): 0.14064495
• Log P: 3.0025823
• 摩尔折射率: 119.6721 cm^3
• 极化性: 37.660175 Å^3
• 极化表面积: 80.9 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: 2.91
• LOG S: -3.83
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6