2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 646981
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H25N5O4/c1-14(2)18-9-17(30-25-18)11-22-21(28)13-26-12-16(10-23-26)24-20(27)8-15-6-4-5-7-19(15)29-3/h4-7,9-10,12,14H,8,11,13H2,1-3H3,(H,22,28)(H,24,27)
• InChIKey: RSXKXCVLQAILNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetamide
• 别名: N-[1-(2-{[(3-isopropyl-5-isoxazolyl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.625053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5940937
• LogD (pH = 7.4): 1.5940889
• Log P: 1.5941135
• 摩尔折射率: 123.538 cm^3
• 极化性: 41.932507 Å^3
• 极化表面积: 111.28 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: 1.3
• LOG S: -5.03
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7