N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carboxamide

• ChemBase编号: 551341
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12c(n[nH]c2)CCN(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCc2c(C1)c[nH]n2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H27N7O/c1-15(2)20-22-8-11-27(20)9-3-7-23-21(29)16-4-5-19(24-12-16)28-10-6-18-17(14-28)13-25-26-18/h4-5,8,11-13,15H,3,6-7,9-10,14H2,1-2H3,(H,23,29)(H,25,26)
• InChIKey: YJPCGWWDLUZLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.382163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.911808
• LogD (pH = 7.4): 1.8049378
• Log P: 1.9642336
• 摩尔折射率: 114.0981 cm^3
• 极化性: 41.90746 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.39
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7