3-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 466904
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc(O)ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-2-31-24-11-12-28(18-20-7-6-10-22(32)17-20)19-23(24)25(27-31)26(33)30-15-13-29(14-16-30)21-8-4-3-5-9-21/h3-10,17,32H,2,11-16,18-19H2,1H3
• InChIKey: YRWYAUWRFQIUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 3-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• 别名: 3-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.417079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1181192
• LogD (pH = 7.4): 3.2021523
• Log P: 3.273489
• 摩尔折射率: 143.1921 cm^3
• 极化性: 49.229507 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.33
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4