3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 395594
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NC(c2ncncc2)C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NC(c1ccncn1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C25H24N6O2/c1-17-5-3-6-19(11-17)12-24(32)30-21-14-28-31(15-21)22-8-4-7-20(13-22)25(33)29-18(2)23-9-10-26-16-27-23/h3-11,13-16,18H,12H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: RADASXCSNZCFGF-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-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.664901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1700199
• LogD (pH = 7.4): 3.1700284
• Log P: 3.170051
• 摩尔折射率: 128.2695 cm^3
• 极化性: 47.959755 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.45
• LOG S: -6.92
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7