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

• ChemBase编号: 464653
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cc(OC)ccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C26H29N5O3/c1-34-21-9-5-8-20(14-21)15-29-12-10-23-22(17-29)25(26(33)30-13-11-27-24(32)18-30)28-31(23)16-19-6-3-2-4-7-19/h2-9,14H,10-13,15-18H2,1H3,(H,27,32)
• InChIKey: ITPPAAQEKIIICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{1-benzyl-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[1-benzyl-5-(3-methoxybenzyl)-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: 13.675786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37002808
• LogD (pH = 7.4): 1.6555927
• Log P: 1.7720003
• 摩尔折射率: 141.8243 cm^3
• 极化性: 49.373413 Å^3
• 极化表面积: 79.7 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: 2.53
• LOG S: -2.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5