2-[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 670155
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(C2C(=C2C)c2ccccc2)nc(nn1CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1C(=C1c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C19H16N4O2/c1-12-16(13-5-3-2-4-6-13)17(12)19-21-18(14-7-9-20-10-8-14)22-23(19)11-15(24)25/h2-10,17H,11H2,1H3,(H,24,25)
• InChIKey: ZQJKFQMHHJWIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.868099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0897634
• LogD (pH = 7.4): -0.47155535
• Log P: 2.5036056
• 摩尔折射率: 115.0898 cm^3
• 极化性: 35.88452 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 2.67
• LOG S: -3.51
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5