N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 387902
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C16H16FN5O/c1-20(16(23)13-8-18-21(2)11-13)9-12-7-19-22(10-12)15-5-3-14(17)4-6-15/h3-8,10-11H,9H2,1-2H3
• InChIKey: PCPMBUVMHSBKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,1-dimethylpyrazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6520468
• LogD (pH = 7.4): 1.6520913
• Log P: 1.6520919
• 摩尔折射率: 97.0239 cm^3
• 极化性: 31.767754 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.94
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4