1-benzyl-5-(1H-indole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 572423
• 分子式: C27H24N6O2S
• 平均质量: 496.58346
• 单一同位素质量: 496.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C27H24N6O2S/c34-26(30-15-24-28-11-13-36-24)25-21-17-32(27(35)20-14-29-22-9-5-4-8-19(20)22)12-10-23(21)33(31-25)16-18-6-2-1-3-7-18/h1-9,11,13-14,29H,10,12,15-17H2,(H,30,34)
• InChIKey: UYEFQXVWVNICDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(1H-indole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(1H-indole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(1H-indol-3-ylcarbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.193532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8943973
• LogD (pH = 7.4): 2.8945906
• Log P: 2.8945937
• 摩尔折射率: 150.1935 cm^3
• 极化性: 52.96996 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -7.91
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6