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

• ChemBase编号: 670132
• 分子式: C22H25N7O2S
• 平均质量: 451.5446
• 单一同位素质量: 451.17904408
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1nsnc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1nsnc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H25N7O2S/c1-2-29-19-8-9-28(21(30)18-14-23-32-25-18)15-17(19)20(24-29)22(31)27-12-10-26(11-13-27)16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3
• InChIKey: TXSNUFMAODAYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6983213
• LogD (pH = 7.4): 1.7019061
• Log P: 1.701952
• 摩尔折射率: 135.9445 cm^3
• 极化性: 45.20921 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -4.51
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3