3-(4-fluorophenyl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 322391
• 分子式: C15H15FN6O
• 平均质量: 314.3176032
• 单一同位素质量: 314.12913735
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCn1cnnc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)NCCCn1cnnc1
• InChI: InChI=1S/C15H15FN6O/c16-12-4-2-11(3-5-12)13-8-14(21-20-13)15(23)17-6-1-7-22-9-18-19-10-22/h2-5,8-10H,1,6-7H2,(H,17,23)(H,20,21)
• InChIKey: VIDUTTRJGUAEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.433315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45361212
• LogD (pH = 7.4): 0.45005074
• Log P: 0.4539599
• 摩尔折射率: 85.6007 cm^3
• 极化性: 31.661764 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6