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

• ChemBase编号: 435615
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CCCc1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CCCc1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H35N5O/c1-2-33-26-15-17-30(16-9-12-23-10-5-3-6-11-23)22-25(26)27(29-33)28(34)32-20-18-31(19-21-32)24-13-7-4-8-14-24/h3-8,10-11,13-14H,2,9,12,15-22H2,1H3
• InChIKey: ZXNKIYIQQISWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(3-phenylpropyl)-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): 1.8856068
• LogD (pH = 7.4): 3.6473646
• Log P: 4.310284
• 摩尔折射率: 150.5672 cm^3
• 极化性: 52.245274 Å^3
• 极化表面积: 44.61 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: 3.25
• LOG S: -6.1
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6