N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 426924
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)C(n1nccc1)CC)CC
• Canonical SMILES: CCC(C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC)n1cccn1
• InChI: InChI=1S/C18H22FN5O/c1-3-16(24-10-5-9-20-24)18(25)23(4-2)11-8-17-21-14-7-6-13(19)12-15(14)22-17/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,21,22)
• InChIKey: KNNOSIAIILCEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.882201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2010515
• LogD (pH = 7.4): 2.4272866
• Log P: 2.4312057
• 摩尔折射率: 104.194 cm^3
• 极化性: 36.63934 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: 2.54
• LOG S: -3.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7