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

• ChemBase编号: 473109
• 分子式: C25H22FN5O2
• 平均质量: 443.4728832
• 单一同位素质量: 443.17575319
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)NCCc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)NCCc1cccnc1)Cc1cccc(c1)F
• InChI: InChI=1S/C25H22FN5O2/c26-21-5-1-3-19(13-21)14-24(32)30-22-16-29-31(17-22)23-8-6-20(7-9-23)25(33)28-12-10-18-4-2-11-27-15-18/h1-9,11,13,15-17H,10,12,14H2,(H,28,33)(H,30,32)
• InChIKey: MXWXXQUPGDFPHW-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-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}-N-[2-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.664968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.052694
• LogD (pH = 7.4): 3.1422668
• Log P: 3.1435947
• 摩尔折射率: 125.4068 cm^3
• 极化性: 46.743855 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -7.32
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8