3-(2-methoxyphenyl)-N-[1-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 840800
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: n1c(onc1c1ccccc1)C(NC(=O)Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C25H26N6O4/c1-17(25-29-24(30-35-25)19-9-4-3-5-10-19)27-23(33)16-31-15-20(14-26-31)28-22(32)13-12-18-8-6-7-11-21(18)34-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: JLOPCKHRXYAABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[1-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-[1-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• 别名: 3-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.593096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2366467
• LogD (pH = 7.4): 3.2366376
• Log P: 3.236664
• 摩尔折射率: 152.8747 cm^3
• 极化性: 49.544933 Å^3
• 极化表面积: 124.17 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: 8
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.97
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9