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

• ChemBase编号: 384410
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)CC(C)C
• InChI: InChI=1S/C20H26FN5O/c1-5-26-18(12-15(24-26)10-13(2)3)20(27)25(4)9-8-19-22-16-7-6-14(21)11-17(16)23-19/h6-7,11-13H,5,8-10H2,1-4H3,(H,22,23)
• InChIKey: NIEBUHVZUKVFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7728841
• LogD (pH = 7.4): 2.9990947
• Log P: 3.0030136
• 摩尔折射率: 114.5932 cm^3
• 极化性: 39.95142 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7