3-(3-fluorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 611865
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1c[nH]nc1c1cccc(c1)F)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H18FN5O/c1-10(6-14-7-11(2)21-22-14)20-17(24)15-9-19-23-16(15)12-4-3-5-13(18)8-12/h3-5,7-10H,6H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: SGGLEJBLXKKSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.674847
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.08271
• LogD (pH = 7.4): 2.0817869
• Log P: 2.084087
• 摩尔折射率: 90.7543 cm^3
• 极化性: 34.272003 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.93
• LOG S: -3.23
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5