N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 786106
• 分子式: C14H17ClN6
• 平均质量: 304.77798
• 单一同位素质量: 304.12032225
• SMILES: n12c(nc(cc1NCCn1nc(c(c1C)Cl)C)C)ccn2
• Canonical SMILES: Cc1cc(NCCn2nc(c(c2C)Cl)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H17ClN6/c1-9-8-13(21-12(18-9)4-5-17-21)16-6-7-20-11(3)14(15)10(2)19-20/h4-5,8,16H,6-7H2,1-3H3
• InChIKey: PRRDPLNKXLZPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methylpyrazolo[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): 1.5103854
• LogD (pH = 7.4): 1.5109617
• Log P: 1.510969
• 摩尔折射率: 105.3506 cm^3
• 极化性: 30.750162 Å^3
• 极化表面积: 60.04 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: 2.95
• LOG S: -3.94
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4