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

• ChemBase编号: 516326
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(nn(c1CCN(C2)CC1CC=CCC1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CC1CCC=CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c28-14-13-27-21-11-12-26(16-19-9-5-2-6-10-19)17-20(21)22(25-27)23(29)24-15-18-7-3-1-4-8-18/h1-5,7-8,19,28H,6,9-17H2,(H,24,29)
• InChIKey: RACBOGKQJFCXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48698467
• LogD (pH = 7.4): 1.2759368
• Log P: 2.3205903
• 摩尔折射率: 128.1712 cm^3
• 极化性: 43.793106 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7