[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 826118
• 分子式: C14H16FN5
• 平均质量: 273.3087432
• 单一同位素质量: 273.13897376
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C14H16FN5/c1-9-5-11(19-18-9)7-20(2)8-14-16-12-4-3-10(15)6-13(12)17-14/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: AEZGEQDATJKQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82869923
• LogD (pH = 7.4): 1.4769354
• Log P: 1.4967976
• 摩尔折射率: 75.8236 cm^3
• 极化性: 29.502163 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -1.69
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4