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

• ChemBase编号: 545002
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n(ncc2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O3/c1-22-14(4-6-19-22)18(24)23-7-5-13-12(9-23)17(21-20-13)11-2-3-15-16(8-11)26-10-25-15/h2-4,6,8H,5,7,9-10H2,1H3,(H,20,21)
• InChIKey: QGMNFAKPXGXGRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0351466
• LogD (pH = 7.4): 1.0352525
• Log P: 1.0352539
• 摩尔折射率: 105.8393 cm^3
• 极化性: 36.356606 Å^3
• 极化表面积: 85.27 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.83
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 2