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

• ChemBase编号: 489042
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2nc3c([nH]2)ccc(c3)F)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H20FN5O/c1-13-9-14(2)27(26-13)12-15-3-5-16(6-4-15)21(28)23-11-20-24-18-8-7-17(22)10-19(18)25-20/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: ZPRXGXDQNVVQGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.626483
• LogD (pH = 7.4): 2.755467
• Log P: 2.7574265
• 摩尔折射率: 116.3568 cm^3
• 极化性: 40.244522 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5