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

• ChemBase编号: 416447
• 分子式: C24H23N7O2S
• 平均质量: 473.55012
• 单一同位素质量: 473.16339401
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C24H23N7O2S/c32-23(28-12-20-26-9-11-34-20)22-17-14-30(10-6-19(17)31(29-22)13-15-4-5-15)24(33)16-2-1-3-18-21(16)27-8-7-25-18/h1-3,7-9,11,15H,4-6,10,12-14H2,(H,28,32)
• InChIKey: XKKLXQIGHADIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(quinoxaline-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-(cyclopropylmethyl)-5-(quinoxaline-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(5-quinoxalinylcarbonyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1775682
• LogD (pH = 7.4): 1.1777657
• Log P: 1.1777685
• 摩尔折射率: 137.8288 cm^3
• 极化性: 48.725815 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: 1.2
• LOG S: -6.28
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6