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

• ChemBase编号: 405282
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(ccs1)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1sccc1C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2S/c1-3-30-21-9-11-29(25(32)23-18(2)10-16-33-23)17-20(21)22(26-30)24(31)28-14-12-27(13-15-28)19-7-5-4-6-8-19/h4-8,10,16H,3,9,11-15,17H2,1-2H3
• InChIKey: ORKXSYWXFRUSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(3-methylthiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(3-methylthiophene-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(3-methyl-2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3563223
• LogD (pH = 7.4): 3.359907
• Log P: 3.359953
• 摩尔折射率: 143.4714 cm^3
• 极化性: 48.619534 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: 2.32
• LOG S: -6.1
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3