2-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 589488
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: n1c(n(nc1C1(CC1)c1ccccc1)CC(=O)O)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1CC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4/c22-11-13-6-7-14(25-13)16-19-17(20-21(16)10-15(23)24)18(8-9-18)12-4-2-1-3-5-12/h1-7,22H,8-11H2,(H,23,24)
• InChIKey: UNACJQDSVRZKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[5-(hydroxymethyl)furan-2-yl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[5-(hydroxymethyl)-2-furyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1694965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0478402
• LogD (pH = 7.4): -0.6777751
• Log P: 2.3958466
• 摩尔折射率: 121.52 cm^3
• 极化性: 34.396507 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.19
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6