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

• ChemBase编号: 469584
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H17FN6O/c1-25-7-3-6-18(25)16-9-17(24-23-16)19(27)21-10-13-11-22-26(12-13)15-5-2-4-14(20)8-15/h2-9,11-12H,10H2,1H3,(H,21,27)(H,23,24)
• InChIKey: OZKPLVYXMXEJJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4812787
• LogD (pH = 7.4): 2.4768877
• Log P: 2.4813778
• 摩尔折射率: 101.0859 cm^3
• 极化性: 38.549877 Å^3
• 极化表面积: 80.53 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: 1.51
• LOG S: -3.15
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5