2-(3-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 401037
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc(OCCO)ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H35N5O3/c1-2-33-26-11-12-30(20-22-7-6-10-24(19-22)36-18-17-34)21-25(26)27(29-33)28(35)32-15-13-31(14-16-32)23-8-4-3-5-9-23/h3-10,19,34H,2,11-18,20-21H2,1H3
• InChIKey: OOVGQYMXTOZJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-[3-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3365208
• LogD (pH = 7.4): 2.6159596
• Log P: 2.7292812
• 摩尔折射率: 153.9667 cm^3
• 极化性: 53.605488 Å^3
• 极化表面积: 74.07 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.29
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7