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

• ChemBase编号: 520442
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2cc(no2)C(C)C)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C26H27N5O3/c1-17(2)24-13-23(34-30-24)15-27-26(33)20-8-5-9-22(12-20)31-16-21(14-28-31)29-25(32)11-19-7-4-6-18(3)10-19/h4-10,12-14,16-17H,11,15H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: WJMYEBFNADQDRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.664768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1027527
• LogD (pH = 7.4): 4.1027417
• Log P: 4.102764
• 摩尔折射率: 132.7459 cm^3
• 极化性: 49.336224 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.77
• LOG S: -8.07
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7