4-(1-benzyl-5-{spiro[2.5]octane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 317327
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1C3(C1)CCCCC3)C2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)C1CC21CCCCC2)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O3/c33-23-18-31(14-12-28-23)26(35)24-20-17-30(25(34)21-15-27(21)10-5-2-6-11-27)13-9-22(20)32(29-24)16-19-7-3-1-4-8-19/h1,3-4,7-8,21H,2,5-6,9-18H2,(H,28,33)
• InChIKey: DDQNRTCLAGRXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzyl-5-{spiro[2.5]octane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(1-benzyl-5-{spiro[2.5]octane-1-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
• 别名: 4-{[1-benzyl-5-(spiro[2.5]oct-1-ylcarbonyl)-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: 13.502388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6689339
• LogD (pH = 7.4): 1.6689351
• Log P: 1.6689354
• 摩尔折射率: 143.4434 cm^3
• 极化性: 50.316998 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.83
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4