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

• ChemBase编号: 709502
• 分子式: C25H24N6O3S
• 平均质量: 488.56146
• 单一同位素质量: 488.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C25H24N6O3S/c1-34-24-18(8-5-10-27-24)25(33)30-12-9-20-19(16-30)22(23(32)28-14-21-26-11-13-35-21)29-31(20)15-17-6-3-2-4-7-17/h2-8,10-11,13H,9,12,14-16H2,1H3,(H,28,32)
• InChIKey: IZRUOAIGEZYTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(2-methoxypyridine-3-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-(2-methoxypyridine-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(2-methoxy-3-pyridinyl)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: 13.692028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0146854
• LogD (pH = 7.4): 2.0149422
• Log P: 2.0149455
• 摩尔折射率: 143.7268 cm^3
• 极化性: 49.443913 Å^3
• 极化表面积: 102.24 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: 2.23
• LOG S: -6.75
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6