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

• ChemBase编号: 379870
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-4-28-21-10-11-25(16-18(2)3)17-20(21)22(24-28)23(29)27-14-12-26(13-15-27)19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3
• InChIKey: YJNXMDZKKAYEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-isobutyl-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): 0.7212119
• LogD (pH = 7.4): 2.4751313
• Log P: 3.0968845
• 摩尔折射率: 130.3428 cm^3
• 极化性: 44.558987 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.51
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3