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

• ChemBase编号: 858166
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c(n(nc1)CC=C)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: C=CCn1ncc(c1C)CN(Cc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C17H20FN5/c1-4-7-23-12(2)13(9-19-23)10-22(3)11-17-20-15-6-5-14(18)8-16(15)21-17/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,20,21)
• InChIKey: MNNSRQJCTDRHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-allyl-5-methyl-1H-pyrazol-4-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.431761
• LogD (pH = 7.4): 2.4442012
• Log P: 2.4999135
• 摩尔折射率: 100.883 cm^3
• 极化性: 34.78659 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.0
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6