3-(3-fluorophenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 677905
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H15FN6O/c20-15-6-3-5-13(8-15)18-16(10-23-25-18)19(27)22-9-14-4-1-2-7-17(14)26-12-21-11-24-26/h1-8,10-12H,9H2,(H,22,27)(H,23,25)
• InChIKey: BKUXEIWMROFGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.66792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6511462
• LogD (pH = 7.4): 2.6489744
• Log P: 2.6512957
• 摩尔折射率: 100.8495 cm^3
• 极化性: 38.202446 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5