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

• ChemBase编号: 446153
• 分子式: C24H23N7O2S
• 平均质量: 473.55012
• 单一同位素质量: 473.16339401
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C24H23N7O2S/c32-23(26-14-18-8-4-5-11-25-18)22-19-16-30(24(33)20-15-27-34-29-20)12-10-21(19)31(28-22)13-9-17-6-2-1-3-7-17/h1-8,11,15H,9-10,12-14,16H2,(H,26,32)
• InChIKey: OWJJNTWCUNPXCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9666657
• LogD (pH = 7.4): 1.9844037
• Log P: 1.9846351
• 摩尔折射率: 141.0517 cm^3
• 极化性: 47.862488 Å^3
• 极化表面积: 105.9 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: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.49
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 7