5-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 572533
• 分子式: C17H14FN5S
• 平均质量: 339.3899632
• 单一同位素质量: 339.09539469
• SMILES: n12c(nc(cc1NCc1nc(cs1)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2scc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H14FN5S/c1-11-10-24-17(21-11)9-19-16-8-14(12-2-4-13(18)5-3-12)22-15-6-7-20-23(15)16/h2-8,10,19H,9H2,1H3
• InChIKey: XFUXJVBHMMAJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9784346
• LogD (pH = 7.4): 2.9786196
• Log P: 2.978622
• 摩尔折射率: 101.9408 cm^3
• 极化性: 35.095478 Å^3
• 极化表面积: 55.11 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: 1
• Log P: 3.46
• LOG S: -4.63
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4