N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide

• ChemBase编号: 659309
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C20H26FN5O/c1-12(2)26-14(4)16(13(3)24-26)11-25(5)20(27)9-8-19-22-17-7-6-15(21)10-18(17)23-19/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23)
• InChIKey: KNOKNOYYAISSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0081956
• LogD (pH = 7.4): 2.2430894
• Log P: 2.2471905
• 摩尔折射率: 114.5591 cm^3
• 极化性: 40.077785 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: 1.87
• LOG S: -3.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6