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

• ChemBase编号: 403074
• 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)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C20H16FN5O/c21-15-8-4-7-14(9-15)19-17(12-23-26-19)20(27)22-11-16-10-18(25-24-16)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: ZQXLMFPAPUYTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.661284
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5090754
• LogD (pH = 7.4): 3.5069003
• Log P: 3.5092578
• 摩尔折射率: 101.6428 cm^3
• 极化性: 39.765625 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: 3.1
• LOG S: -4.48
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5