1-(cyclopropylmethyl)-5-[4-(1H-imidazol-1-yl)benzoyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 618536
• 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)c1ccc(n2cncc2)cc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)n1cncc1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C25H25N7O2S/c33-24(28-13-22-27-9-12-35-22)23-20-15-30(10-7-21(20)32(29-23)14-17-1-2-17)25(34)18-3-5-19(6-4-18)31-11-8-26-16-31/h3-6,8-9,11-12,16-17H,1-2,7,10,13-15H2,(H,28,33)
• InChIKey: FPIVGCNOHBITMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[4-(1H-imidazol-1-yl)benzoyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[4-(imidazol-1-yl)benzoyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[4-(1H-imidazol-1-yl)benzoyl]-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: 13.700171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1395657
• LogD (pH = 7.4): 1.5825489
• Log P: 1.6151004
• 摩尔折射率: 154.3848 cm^3
• 极化性: 50.085255 Å^3
• 极化表面积: 97.94 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: 1.57
• LOG S: -6.85
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7