2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 590875
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(nc(n(n1)CC(=O)O)Cc1c([nH]nc1C)C)c1occc1
• Canonical SMILES: OC(=O)Cn1nc(nc1Cc1c(C)n[nH]c1C)c1ccco1
• InChI: InChI=1S/C14H15N5O3/c1-8-10(9(2)17-16-8)6-12-15-14(11-4-3-5-22-11)18-19(12)7-13(20)21/h3-5H,6-7H2,1-2H3,(H,16,17)(H,20,21)
• InChIKey: SGSXFSKFLHFRAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2123775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13598748
• LogD (pH = 7.4): -1.8355705
• Log P: 0.91721374
• 摩尔折射率: 100.6133 cm^3
• 极化性: 29.374979 Å^3
• 极化表面积: 109.83 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.95
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 5