3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 571248
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1(ncc(c1)CN(C(=O)CCc1nc2c([nH]1)ccc(c2)F)C)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H20FN5O/c1-26(13-15-12-23-27(14-15)17-5-3-2-4-6-17)21(28)10-9-20-24-18-8-7-16(22)11-19(18)25-20/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,25)
• InChIKey: UDIJRQKJSCDENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 105.1088 cm^3
• 极化性: 41.375404 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
• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.563623
• LogD (pH = 7.4): 2.796756
• Log P: 2.8008347