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

• ChemBase编号: 355317
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)14-12-9-21(5-4-13(12)18-19-14)16(23)11-8-17-22-7-6-20(3)15(11)22/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: FCTPUJABGIINHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-7-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazolo[1,5-a]imidazole
• IUPAC传统名: 7-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-methylpyrazolo[1,5-a]imidazole
• 别名: 3-isopropyl-5-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.406942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.517585
• LogD (pH = 7.4): 1.5180656
• Log P: 1.5180718
• 摩尔折射率: 98.9135 cm^3
• 极化性: 32.25237 Å^3
• 极化表面积: 71.22 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.4
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 2