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

• ChemBase编号: 498926
• 分子式: C28H25N7O2
• 平均质量: 491.5438
• 单一同位素质量: 491.20697308
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2c(n3ncnc3)cccc2)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1ccccc1n1ncnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C28H25N7O2/c1-20-6-4-7-21(12-20)13-27(36)33-24-16-31-34(17-24)25-10-5-9-22(14-25)28(37)30-15-23-8-2-3-11-26(23)35-19-29-18-32-35/h2-12,14,16-19H,13,15H2,1H3,(H,30,37)(H,33,36)
• InChIKey: HZIGCRSLUGEHCO-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-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.664924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8425179
• LogD (pH = 7.4): 3.8426006
• Log P: 3.8426242
• 摩尔折射率: 145.1693 cm^3
• 极化性: 54.10437 Å^3
• 极化表面积: 106.73 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: 7
• 质子供体: 2
• Log P: 4.15
• LOG S: -7.82
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 8