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

• ChemBase编号: 761642
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccnc1)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C24H24N6OS/c31-24(27-14-22-26-10-12-32-22)23-20-17-29(15-19-7-4-9-25-13-19)11-8-21(20)30(28-23)16-18-5-2-1-3-6-18/h1-7,9-10,12-13H,8,11,14-17H2,(H,27,31)
• InChIKey: AKENDRGMGOEJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3-pyridinylmethyl)-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: 13.807488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0496396
• LogD (pH = 7.4): 2.1515272
• Log P: 2.2215636
• 摩尔折射率: 136.621 cm^3
• 极化性: 47.320076 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7