N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 344339
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(n[nH]2)c2c(O)cccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1[nH]nc(c1)c1ccccc1O)F
• InChI: InChI=1S/C19H15F2N3O2/c20-11-5-6-14(21)13(9-11)19(7-8-19)22-18(26)16-10-15(23-24-16)12-3-1-2-4-17(12)25/h1-6,9-10,25H,7-8H2,(H,22,26)(H,23,24)
• InChIKey: JPSIRAQDAKLCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.811496
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4002492
• LogD (pH = 7.4): 3.3841102
• Log P: 3.4004679
• 摩尔折射率: 92.4893 cm^3
• 极化性: 35.267406 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.45
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4