3-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 435115
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(C(=O)N(Cc2nc3c(n2C)cccc3)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H18FN5O/c1-25(12-18-23-16-8-3-4-9-17(16)26(18)2)20(27)15-11-22-24-19(15)13-6-5-7-14(21)10-13/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: UAAUQEZNCJVDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.53425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9654772
• LogD (pH = 7.4): 3.0571373
• Log P: 3.0587738
• 摩尔折射率: 101.3446 cm^3
• 极化性: 39.92727 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: 2.5
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4