2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 787042
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)F)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C21H20FN5O/c1-14-8-18-19(9-15(14)2)26(13-23-18)12-21(28)25-20-6-7-24-27(20)11-16-4-3-5-17(22)10-16/h3-10,13H,11-12H2,1-2H3,(H,25,28)
• InChIKey: SXKXZBBIDYXFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(5,6-dimethyl-1,3-benzodiazol-1-yl)-N-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(5,6-dimethyl-1H-benzimidazol-1-yl)-N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.057891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2302089
• LogD (pH = 7.4): 3.783981
• Log P: 3.8066342
• 摩尔折射率: 117.2952 cm^3
• 极化性: 40.454193 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.73
• LOG S: -5.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5