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

• ChemBase编号: 559793
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1cc(c(cc1)OC)F)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H30FN5O3/c1-3-33-23-11-12-32(26(34)19-9-10-24(36-2)22(28)17-19)18-21(23)25(29-33)27(35)31-15-13-30(14-16-31)20-7-5-4-6-8-20/h4-10,17H,3,11-16,18H2,1-2H3
• InChIKey: ZTHOFHRUAKDDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(3-fluoro-4-methoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(3-fluoro-4-methoxybenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-(3-fluoro-4-methoxybenzoyl)-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): 2.91505
• LogD (pH = 7.4): 2.918635
• Log P: 2.9186807
• 摩尔折射率: 148.2199 cm^3
• 极化性: 50.390213 Å^3
• 极化表面积: 70.91 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: 2.02
• LOG S: -5.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3