2-amino-2-methyl-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 730882
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(N)(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-20(2,21)19(25)24-11-10-17-16(12-24)18(23-22-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,10-12,21H2,1-2H3,(H,22,23)
• InChIKey: PQJQYYPJONPXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 2-methyl-1-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.98564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50359744
• LogD (pH = 7.4): 1.0241032
• Log P: 2.276862
• 摩尔折射率: 99.6381 cm^3
• 极化性: 40.5697 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.08
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2