2-{3-cyclopropyl-5-[2-(2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 765955
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c(nn(c1CCn1c(=O)cccc1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1ccccc1=O)C1CC1
• InChI: InChI=1S/C14H16N4O3/c19-12-3-1-2-7-17(12)8-6-11-15-14(10-4-5-10)16-18(11)9-13(20)21/h1-3,7,10H,4-6,8-9H2,(H,20,21)
• InChIKey: BHDLFUHGFTXAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6262004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88444346
• LogD (pH = 7.4): -2.3811438
• Log P: 0.99331564
• 摩尔折射率: 87.7667 cm^3
• 极化性: 28.138062 Å^3
• 极化表面积: 88.32 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: -0.84
• LOG S: -1.9
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6