3-(2-fluorophenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 421934
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H18FN5O/c1-25(12-19-22-15-9-5-6-10-18(15)26(19)2)20(27)17-11-16(23-24-17)13-7-3-4-8-14(13)21/h3-11H,12H2,1-2H3,(H,23,24)
• InChIKey: CVGSGNPCNVTTMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.88538
• LogD (pH = 7.4): 2.967942
• Log P: 2.9787748
• 摩尔折射率: 101.2221 cm^3
• 极化性: 39.933556 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4