3-{[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 590582
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1cc(O)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H30N4O3/c31-22-8-4-7-21(17-22)18-28-11-10-24-23(19-28)25(26(32)29-13-15-33-16-14-29)27-30(24)12-9-20-5-2-1-3-6-20/h1-8,17,31H,9-16,18-19H2
• InChIKey: YENMFBSRHYWLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 3-{[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• 别名: 3-{[3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.417077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8217754
• LogD (pH = 7.4): 2.9018524
• Log P: 2.9730752
• 摩尔折射率: 140.337 cm^3
• 极化性: 48.70462 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.58
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6