2-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 335991
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1nc(c(c1)C)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1cc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H18FN5O/c1-15-13-26(25-21(15)16-7-9-17(22)10-8-16)14-20(28)24-19-11-12-23-27(19)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,24,28)
• InChIKey: VAZCOYXMVUFGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.177561
• LogD (pH = 7.4): 4.177696
• Log P: 4.1776996
• 摩尔折射率: 116.9601 cm^3
• 极化性: 41.04636 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.93
• LOG S: -5.3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5