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

• ChemBase编号: 827887
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1cn(nc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H16FN5O/c21-16-6-4-5-15(9-16)19-18(12-23-25-19)20(27)22-10-14-11-24-26(13-14)17-7-2-1-3-8-17/h1-9,11-13H,10H2,(H,22,27)(H,23,25)
• InChIKey: UOIKQRMTJUMCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3377316
• LogD (pH = 7.4): 3.335494
• Log P: 3.3378155
• 摩尔折射率: 101.6754 cm^3
• 极化性: 39.082653 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: 2.99
• LOG S: -4.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5