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

• ChemBase编号: 687736
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(N)(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-23(2,24)22(28)27-14-13-19-18(15-27)21(26-25-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,13-15,24H2,1-2H3,(H,25,26)
• InChIKey: HSIQMSPYMVODGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
• 别名: 1-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 14.05606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1162899
• LogD (pH = 7.4): 1.6440502
• Log P: 2.8968096
• 摩尔折射率: 112.4066 cm^3
• 极化性: 42.984978 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4