2-phenoxy-N-[1-({[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide

• ChemBase编号: 731314
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(c1cnn(c1)c1ccccc1)C)COc1ccccc1
• InChI: InChI=1S/C24H24N6O3/c1-18(19-12-26-30(14-19)21-8-4-2-5-9-21)27-23(31)16-29-15-20(13-25-29)28-24(32)17-33-22-10-6-3-7-11-22/h2-15,18H,16-17H2,1H3,(H,27,31)(H,28,32)
• InChIKey: HNIGLFMWZYYUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[1-({[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide
• IUPAC传统名: 2-phenoxy-N-[1-({[1-(1-phenylpyrazol-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]acetamide
• 别名: N-[1-(2-oxo-2-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.100396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2772553
• LogD (pH = 7.4): 2.2772202
• Log P: 2.2773032
• 摩尔折射率: 135.9831 cm^3
• 极化性: 47.53298 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.55
• LOG S: -6.09
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9