2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]acetamide

• ChemBase编号: 469251
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(nc(c(c1C)CC(=O)NCC(c1occc1)O)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC(c1ccco1)O
• InChI: InChI=1S/C19H21N3O3/c1-13-16(14(2)22(21-13)15-7-4-3-5-8-15)11-19(24)20-12-17(23)18-9-6-10-25-18/h3-10,17,23H,11-12H2,1-2H3,(H,20,24)
• InChIKey: BWTOKMXKUIMULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-furyl)-2-hydroxyethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.045299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5979606
• LogD (pH = 7.4): 1.59885
• Log P: 1.5988624
• 摩尔折射率: 95.1534 cm^3
• 极化性: 36.575428 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.18
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6