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

• ChemBase编号: 756067
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(Cc1nc(nn1CC(=O)O)c1occc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CC(n1nc(c(c1C)C(=O)C)C)C)c1ccco1
• InChI: InChI=1S/C18H21N5O4/c1-10(23-12(3)17(13(4)24)11(2)20-23)8-15-19-18(14-6-5-7-27-14)21-22(15)9-16(25)26/h5-7,10H,8-9H2,1-4H3,(H,25,26)
• InChIKey: VPLSRKFRRQKBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.010578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25367758
• LogD (pH = 7.4): -1.920083
• Log P: 1.0668256
• 摩尔折射率: 130.1273 cm^3
• 极化性: 36.727867 Å^3
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.93
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 7