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

• ChemBase编号: 576704
• 分子式: C19H20FN7
• 平均质量: 365.4074032
• 单一同位素质量: 365.1764219
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C19H20FN7/c1-3-10-26-13-21-24-18(26)12-25(2)19-11-16(14-6-4-5-7-15(14)20)23-17-8-9-22-27(17)19/h4-9,11,13H,3,10,12H2,1-2H3
• InChIKey: QDYBOUNNDMLKFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8476558
• LogD (pH = 7.4): 2.8478074
• Log P: 2.8478093
• 摩尔折射率: 113.716 cm^3
• 极化性: 38.785374 Å^3
• 极化表面积: 64.14 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.58
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 6