N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 638140
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n12c(nc(cc1NCc1nn(c3c1cccc3)CC)C)ccn2
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C17H18N6/c1-3-22-15-7-5-4-6-13(15)14(21-22)11-18-17-10-12(2)20-16-8-9-19-23(16)17/h4-10,18H,3,11H2,1-2H3
• InChIKey: FOAIWLREHPJKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-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): 1.9558492
• LogD (pH = 7.4): 1.9559021
• Log P: 1.9559028
• 摩尔折射率: 111.8823 cm^3
• 极化性: 34.63941 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: 2.91
• LOG S: -5.03
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4