4-{[3-(pyrrolidine-1-carbonyl)-5-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase编号: 686920
• 分子式: C25H25N7O2S
• 平均质量: 487.5767
• 单一同位素质量: 487.17904408
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C(=O)c1cc(n[nH]1)c1cscc1)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1cscc1)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C25H25N7O2S/c33-24(21-13-20(27-28-21)18-6-12-35-16-18)31-11-5-22-19(15-31)23(25(34)30-9-1-2-10-30)29-32(22)14-17-3-7-26-8-4-17/h3-4,6-8,12-13,16H,1-2,5,9-11,14-15H2,(H,27,28)
• InChIKey: SIBVYTGSKZLJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(pyrrolidine-1-carbonyl)-5-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(pyrrolidine-1-carbonyl)-5-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• 别名: 1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-5-{[3-(3-thienyl)-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: 9.236149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6161613
• LogD (pH = 7.4): 1.7799525
• Log P: 1.7889032
• 摩尔折射率: 145.6747 cm^3
• 极化性: 50.734005 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -6.58
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5