N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 703989
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1oc(cc1)Oc1ccccc1)C
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H21N3O3/c1-16(20-15-24-26(17(20)2)18-9-5-3-6-10-18)25-23(27)21-13-14-22(29-21)28-19-11-7-4-8-12-19/h3-16H,1-2H3,(H,25,27)
• InChIKey: RBTGTTMFEHDTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-5-phenoxyfuran-2-carboxamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.868308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1237206
• LogD (pH = 7.4): 4.1238136
• Log P: 4.123815
• 摩尔折射率: 110.4609 cm^3
• 极化性: 42.474506 Å^3
• 极化表面积: 69.29 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.19
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6