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

• ChemBase编号: 493636
• 分子式: C24H28N6O2S2
• 平均质量: 496.64812
• 单一同位素质量: 496.17151617
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1nc(sc1)SC)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N6O2S2/c1-3-30-20-9-10-29(22(31)19-16-34-24(25-19)33-2)15-18(20)21(26-30)23(32)28-13-11-27(12-14-28)17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3
• InChIKey: NTJXOMXSZPPKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-ethyl-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• 别名: 1-ethyl-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2871296
• LogD (pH = 7.4): 3.2907145
• Log P: 3.2907603
• 摩尔折射率: 148.6089 cm^3
• 极化性: 50.925224 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -6.11
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3