N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 636182
• 分子式: C19H15F2N3O
• 平均质量: 339.3387064
• 单一同位素质量: 339.11831856
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1ccc(cc1)c1cc[nH]n1)F
• InChI: InChI=1S/C19H15F2N3O/c20-14-5-6-16(21)15(11-14)19(8-9-19)23-18(25)13-3-1-12(2-4-13)17-7-10-22-24-17/h1-7,10-11H,8-9H2,(H,22,24)(H,23,25)
• InChIKey: FDYOTKNFLYXWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.593702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.783883
• LogD (pH = 7.4): 3.78403
• Log P: 3.784032
• 摩尔折射率: 90.6309 cm^3
• 极化性: 34.619186 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4