N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 397723
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C)n1cccn1
• InChI: InChI=1S/C18H20FN5O/c1-3-16(24-10-4-9-21-24)18(25)23(2)12-14-11-20-22-17(14)13-5-7-15(19)8-6-13/h4-11,16H,3,12H2,1-2H3,(H,20,22)
• InChIKey: LDXYXCKAJMAQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.587787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3491642
• LogD (pH = 7.4): 2.3493407
• Log P: 2.349371
• 摩尔折射率: 105.2096 cm^3
• 极化性: 36.38296 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6