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

• ChemBase编号: 699301
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)CC1CCCC1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)CC1CCCC1)CCCc1ccccc1
• InChI: InChI=1S/C27H35N5O3/c33-24-19-31(16-13-28-24)27(35)26-22-18-30(25(34)17-21-9-4-5-10-21)15-12-23(22)32(29-26)14-6-11-20-7-2-1-3-8-20/h1-3,7-8,21H,4-6,9-19H2,(H,28,33)
• InChIKey: LICPKNSMFQFBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-cyclopentylacetyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-(2-cyclopentylacetyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-(cyclopentylacetyl)-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: 13.552312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0228567
• LogD (pH = 7.4): 2.0228574
• Log P: 2.0228577
• 摩尔折射率: 145.552 cm^3
• 极化性: 50.966087 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.74
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7