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

• ChemBase编号: 402209
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(n[nH]c2CCN(C(=O)C(Cn2nccc2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3/c1-13(10-25-7-2-6-21-25)20(26)24-8-5-16-15(11-24)19(23-22-16)14-3-4-17-18(9-14)28-12-27-17/h2-4,6-7,9,13H,5,8,10-12H2,1H3,(H,22,23)
• InChIKey: LIZBTRZDYXRMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7154255
• LogD (pH = 7.4): 1.7156492
• Log P: 1.7156521
• 摩尔折射率: 114.0641 cm^3
• 极化性: 40.317936 Å^3
• 极化表面积: 85.27 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.78
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4