1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 823621
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)CCCc1sccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCCc1cccs1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H33N5O2S/c1-2-32-24-13-14-31(25(33)12-6-10-22-11-7-19-35-22)20-23(24)26(28-32)27(34)30-17-15-29(16-18-30)21-8-4-3-5-9-21/h3-5,7-9,11,19H,2,6,10,12-18,20H2,1H3
• InChIKey: LLZMECIONXMWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-[4-(2-thienyl)butanoyl]-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): 3.7122035
• LogD (pH = 7.4): 3.7157884
• Log P: 3.7158341
• 摩尔折射率: 151.8376 cm^3
• 极化性: 52.573742 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -6.6
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6