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

• ChemBase编号: 823323
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccncc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C23H27N5O2/c1-17(19-5-3-2-4-6-19)25-23(30)22-20-16-27(15-18-7-10-24-11-8-18)12-9-21(20)28(26-22)13-14-29/h2-8,10-11,17,29H,9,12-16H2,1H3,(H,25,30)
• InChIKey: NPZICVSRBAKBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24260394
• LogD (pH = 7.4): 1.4085368
• Log P: 1.4916043
• 摩尔折射率: 128.1841 cm^3
• 极化性: 44.247932 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: 1.29
• LOG S: -4.21
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7