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

• ChemBase编号: 508905
• 分子式: C22H21N7O2S2
• 平均质量: 479.57784
• 单一同位素质量: 479.11981495
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1snnc1C)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C22H21N7O2S2/c1-14-20(33-27-25-14)22(31)28-9-7-17-16(13-28)19(21(30)24-11-18-23-8-10-32-18)26-29(17)12-15-5-3-2-4-6-15/h2-6,8,10H,7,9,11-13H2,1H3,(H,24,30)
• InChIKey: ZNTBFHVKBJQMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(4-methyl-1,2,3-thiadiazole-5-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-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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: 13.692024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6481823
• LogD (pH = 7.4): 1.6483762
• Log P: 1.648379
• 摩尔折射率: 137.7806 cm^3
• 极化性: 46.59408 Å^3
• 极化表面积: 105.9 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -6.04
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6