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

• ChemBase编号: 321545
• 分子式: C27H22FN7O2
• 平均质量: 495.5076832
• 单一同位素质量: 495.1819012
• SMILES: n1(nc(cn1)CNC(=O)c1ccc(n2ncc(c2)NC(=O)Cc2cc(F)ccc2)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1cnn(n1)c1ccccc1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H22FN7O2/c28-21-6-4-5-19(13-21)14-26(36)32-23-17-30-34(18-23)24-11-9-20(10-12-24)27(37)29-15-22-16-31-35(33-22)25-7-2-1-3-8-25/h1-13,16-18H,14-15H2,(H,29,37)(H,32,36)
• InChIKey: WZYPRTCZDUJAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]benzamide
• 别名: 4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.664886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2934906
• LogD (pH = 7.4): 3.2934768
• Log P: 3.2935
• 摩尔折射率: 149.8961 cm^3
• 极化性: 51.985508 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: 4.34
• LOG S: -8.46
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 8