1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 861180
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)CC(C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)9-17(23)19(24)22-8-7-16-15(11-22)18(21-20-16)13-5-4-6-14(10-13)25-3/h4-6,10,12H,7-9,11H2,1-3H3,(H,20,21)
• InChIKey: LAYJWZWSYFKQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• 别名: 1-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 14.022626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7735748
• LogD (pH = 7.4): 2.7736557
• Log P: 2.7736568
• 摩尔折射率: 96.2067 cm^3
• 极化性: 37.720627 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.2
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3