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

• ChemBase编号: 498402
• 分子式: C25H25N7O2S
• 平均质量: 487.5767
• 单一同位素质量: 487.17904408
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1snnc1C)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C25H25N7O2S/c1-17-23(35-30-28-17)25(34)31-13-11-21-20(16-31)22(24(33)27-15-19-9-5-6-12-26-19)29-32(21)14-10-18-7-3-2-4-8-18/h2-9,12H,10-11,13-16H2,1H3,(H,27,33)
• InChIKey: XQLJXWQTCPIBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.050911
• LogD (pH = 7.4): 2.068649
• Log P: 2.0688803
• 摩尔折射率: 145.3211 cm^3
• 极化性: 49.607307 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: 1.5
• LOG S: -6.82
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 7