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

• ChemBase编号: 724187
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(nn(c1CCN(C2)C(C)C)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-14(2)22-9-8-17-16(13-22)18(21-23(17)10-11-24)19(25)20-12-15-6-4-3-5-7-15/h3-7,14,24H,8-13H2,1-2H3,(H,20,25)
• InChIKey: PVTJFVCKUJRVBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72401184
• LogD (pH = 7.4): 0.94267434
• Log P: 1.3416116
• 摩尔折射率: 110.477 cm^3
• 极化性: 37.398937 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5