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

• ChemBase编号: 547748
• 分子式: C28H24FN5O2
• 平均质量: 481.5208632
• 单一同位素质量: 481.19140325
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C28H24FN5O2/c29-22-5-3-4-19(14-22)15-27(35)33-23-17-32-34(18-23)24-10-8-20(9-11-24)28(36)30-13-12-21-16-31-26-7-2-1-6-25(21)26/h1-11,14,16-18,31H,12-13,15H2,(H,30,36)(H,33,35)
• InChIKey: BBEDZCHQSIWIKJ-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-(1H-indol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}-N-[2-(1H-indol-3-yl)ethyl]benzamide
• 别名: 4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.664953
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.4600196
• LogD (pH = 7.4): 4.4600067
• Log P: 4.460029
• 摩尔折射率: 138.6502 cm^3
• 极化性: 52.837963 Å^3
• 极化表面积: 91.81 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: 4
• 质子供体: 3
• Log P: 4.36
• LOG S: -8.5
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 8