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

• ChemBase编号: 732749
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-15-14-31-24-11-13-30(17-20-10-12-27-23-9-5-4-8-21(20)23)18-22(24)25(29-31)26(33)28-16-19-6-2-1-3-7-19/h1-10,12,32H,11,13-18H2,(H,28,33)
• InChIKey: YWRZLFJQECQQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4646088
• LogD (pH = 7.4): 2.1003163
• Log P: 2.4503565
• 摩尔折射率: 139.8435 cm^3
• 极化性: 49.92994 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.36
• LOG S: -4.96
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7