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

• ChemBase编号: 762344
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H20FN5O/c1-3-23(11-13-10-20-24(4-2)12-13)18(25)17-9-16(21-22-17)14-5-7-15(19)8-6-14/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
• InChIKey: PBEANWOIPYBRDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.398928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5370014
• LogD (pH = 7.4): 2.5329232
• Log P: 2.5371501
• 摩尔折射率: 106.4885 cm^3
• 极化性: 36.10436 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6