4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethyl-1H-pyrazole

• ChemBase编号: 847548
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)CC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O3/c1-2-24-9-13(8-20-24)19(25)23-6-5-15-14(10-23)18(22-21-15)12-3-4-16-17(7-12)27-11-26-16/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,21,22)
• InChIKey: ZOXBHQBCFFRBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethyl-1H-pyrazole
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethylpyrazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4719554
• LogD (pH = 7.4): 1.4720592
• Log P: 1.4720607
• 摩尔折射率: 110.7104 cm^3
• 极化性: 38.191967 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.21
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 2