3-(2-methoxyphenyl)-N-[1-({[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 313708
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C26H28N6O3/c1-19(21-14-28-32(16-21)23-9-4-3-5-10-23)29-26(34)18-31-17-22(15-27-31)30-25(33)13-12-20-8-6-7-11-24(20)35-2/h3-11,14-17,19H,12-13,18H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: KJRBUIRHPRFSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[1-({[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-[1-({[1-(1-phenylpyrazol-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• 别名: 3-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.815728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8815897
• LogD (pH = 7.4): 2.8816204
• Log P: 2.8816369
• 摩尔折射率: 145.8071 cm^3
• 极化性: 51.21184 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.05
• LOG S: -6.87
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9