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

• ChemBase编号: 704446
• 分子式: C25H24N6O2S
• 平均质量: 472.56206
• 单一同位素质量: 472.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cncs1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C25H24N6O2S/c32-24(28-14-19-8-4-5-11-27-19)23-20-16-30(25(33)22-15-26-17-34-22)12-10-21(20)31(29-23)13-9-18-6-2-1-3-7-18/h1-8,11,15,17H,9-10,12-14,16H2,(H,28,32)
• InChIKey: GMLYHDIHDQHLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(1,3-thiazole-5-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-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-phenylethyl)-N-(2-pyridinylmethyl)-5-(1,3-thiazol-5-ylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9895916
• LogD (pH = 7.4): 2.007334
• Log P: 2.0075653
• 摩尔折射率: 141.64 cm^3
• 极化性: 48.675407 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.68
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7