4-{5-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 820159
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)OC)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C28H33N5O3/c1-36-23-11-9-22(10-12-23)18-31-16-13-25-24(19-31)27(28(35)32-17-14-29-26(34)20-32)30-33(25)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12H,5,8,13-20H2,1H3,(H,29,34)
• InChIKey: OIEMFGFUWAXBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{5-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[5-(4-methoxybenzyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.756719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1217712
• LogD (pH = 7.4): 2.3933153
• Log P: 2.5052302
• 摩尔折射率: 151.1803 cm^3
• 极化性: 52.979187 Å^3
• 极化表面积: 79.7 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: 3.24
• LOG S: -3.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7