[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 584555
• 分子式: C20H20FN5
• 平均质量: 349.4047032
• 单一同位素质量: 349.17027389
• SMILES: n1c2c([nH]c1CNCc1c(n[nH]c1)c1ccc(cc1)F)cc(c(c2)C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H20FN5/c1-12-7-17-18(8-13(12)2)25-19(24-17)11-22-9-15-10-23-26-20(15)14-3-5-16(21)6-4-14/h3-8,10,22H,9,11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: MBKCWENQGVCMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.9640465
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0902405
• LogD (pH = 7.4): 3.7302918
• Log P: 4.122297
• 摩尔折射率: 100.9065 cm^3
• 极化性: 40.403538 Å^3
• 极化表面积: 69.39 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: 3
• Log P: 3.12
• LOG S: -3.41
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5