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

• ChemBase编号: 446441
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1ccccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C/C=C/c1ccccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-17-16-29-23-13-15-28(14-7-12-20-8-3-1-4-9-20)19-22(23)24(27-29)25(31)26-18-21-10-5-2-6-11-21/h1-12,30H,13-19H2,(H,26,31)/b12-7+
• InChIKey: VPEUNVBLVSYQOH-KPKJPENVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3915734
• LogD (pH = 7.4): 2.7565875
• Log P: 2.9026175
• 摩尔折射率: 136.2408 cm^3
• 极化性: 46.8284 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8