1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 547903
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscc1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H25N5O2S/c32-25(28-16-21-8-4-5-12-27-21)24-22-17-30(26(33)20-11-15-34-18-20)13-10-23(22)31(29-24)14-9-19-6-2-1-3-7-19/h1-8,11-12,15,18H,9-10,13-14,16-17H2,(H,28,32)
• InChIKey: MSAJBMYZPQOZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-phenylethyl)-N-(2-pyridinylmethyl)-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9788058
• LogD (pH = 7.4): 2.9965436
• Log P: 2.9967752
• 摩尔折射率: 143.7533 cm^3
• 极化性: 49.525597 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7