N-[(2-chloro-4-fluorophenyl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 512325
• 分子式: C17H18ClFN4
• 平均质量: 332.8030232
• 单一同位素质量: 332.1204025
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1c(cc(cc1)F)Cl)CC
• Canonical SMILES: CCc1cc(NCc2ccc(cc2Cl)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H18ClFN4/c1-4-14-8-16(23-17(21-14)10(2)11(3)22-23)20-9-12-5-6-13(19)7-15(12)18/h5-8,20H,4,9H2,1-3H3
• InChIKey: LXDGMHONRGVOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(2-chloro-4-fluorobenzyl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.162639
• LogD (pH = 7.4): 4.162955
• Log P: 4.162959
• 摩尔折射率: 101.7056 cm^3
• 极化性: 33.63797 Å^3
• 极化表面积: 42.22 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: 2
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.32
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4