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

• ChemBase编号: 684101
• 分子式: C21H19FN6O
• 平均质量: 390.4135632
• 单一同位素质量: 390.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C21H19FN6O/c22-17-8-4-7-16(11-17)20-18(12-24-27-20)21(29)26-19(15-5-2-1-3-6-15)9-10-28-14-23-13-25-28/h1-8,11-14,19H,9-10H2,(H,24,27)(H,26,29)
• InChIKey: MVXAANMCPNQAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9144866
• LogD (pH = 7.4): 2.9123604
• Log P: 2.914785
• 摩尔折射率: 120.0158 cm^3
• 极化性: 41.215263 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7