1-[5-(3-chlorothiophene-2-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 534766
• 分子式: C24H26ClN5O2S
• 平均质量: 484.01354
• 单一同位素质量: 483.14957378
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(ccs1)Cl)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1sccc1Cl)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H26ClN5O2S/c1-2-30-20-8-10-29(24(32)22-19(25)9-15-33-22)16-18(20)21(26-30)23(31)28-13-11-27(12-14-28)17-6-4-3-5-7-17/h3-7,9,15H,2,8,10-14,16H2,1H3
• InChIKey: PFSSEGIKIGXRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-chlorothiophene-2-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(3-chlorothiophene-2-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-[(3-chloro-2-thienyl)carbonyl]-1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4469454
• LogD (pH = 7.4): 3.4505303
• Log P: 3.450576
• 摩尔折射率: 143.235 cm^3
• 极化性: 48.79737 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -6.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3