3-(3-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 468937
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCn1cncc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCn1cncc1
• InChI: InChI=1S/C15H14FN5O/c16-12-3-1-2-11(8-12)14-13(9-19-20-14)15(22)18-5-7-21-6-4-17-10-21/h1-4,6,8-10H,5,7H2,(H,18,22)(H,19,20)
• InChIKey: OBBNPLNEVHPUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[2-(imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.687923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.902701
• LogD (pH = 7.4): 1.3652352
• Log P: 1.4344507
• 摩尔折射率: 80.6416 cm^3
• 极化性: 30.683493 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.14
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5