[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 408518
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: n1n2c(cc1CN(Cc1nc3c([nH]1)cc(cc3)F)C)CNCC2
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19FN6/c1-22(9-12-7-13-8-18-4-5-23(13)21-12)10-16-19-14-3-2-11(17)6-15(14)20-16/h2-3,6-7,18H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: BHPNTNBEVISPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.080401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5179781
• LogD (pH = 7.4): 0.5225751
• Log P: 0.95739925
• 摩尔折射率: 97.2049 cm^3
• 极化性: 33.9802 Å^3
• 极化表面积: 61.77 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.18
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4