3-cyclobutyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 732908
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12c(n[nH]c2CCN(C(=O)C2c3nc[nH]c3CCN2)C1)C1CCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C17H22N6O/c24-17(16-15-13(4-6-18-16)19-9-20-15)23-7-5-12-11(8-23)14(22-21-12)10-2-1-3-10/h9-10,16,18H,1-8H2,(H,19,20)(H,21,22)
• InChIKey: KUUONASMTHGELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.874766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2923751
• LogD (pH = 7.4): -0.12966204
• Log P: -0.023907444
• 摩尔折射率: 90.821 cm^3
• 极化性: 34.203194 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.69
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2