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

• ChemBase编号: 490913
• 分子式: C25H25N7O2S
• 平均质量: 487.5767
• 单一同位素质量: 487.17904408
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C25H25N7O2S/c1-16-12-20(29-17(2)28-16)25(34)31-10-8-21-19(15-31)23(24(33)27-13-22-26-9-11-35-22)30-32(21)14-18-6-4-3-5-7-18/h3-7,9,11-12H,8,10,13-15H2,1-2H3,(H,27,33)
• InChIKey: DORAFCUDMVDZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(2,6-dimethylpyrimidine-4-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-(2,6-dimethylpyrimidine-4-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(2,6-dimethyl-4-pyrimidinyl)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: 13.692021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7685618
• LogD (pH = 7.4): 1.7688605
• Log P: 1.7688644
• 摩尔折射率: 144.6152 cm^3
• 极化性: 49.560593 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: 1.5
• LOG S: -6.71
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6