1-{1-ethyl-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase编号: 760037
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc(c(cc1C)OC)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H37N5O2/c1-5-34-26-11-12-31(19-23-17-22(3)27(36-4)18-21(23)2)20-25(26)28(30-34)29(35)33-15-13-32(14-16-33)24-9-7-6-8-10-24/h6-10,17-18H,5,11-16,19-20H2,1-4H3
• InChIKey: APWAZALMRYMNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-ethyl-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• 别名: 1-ethyl-5-(4-methoxy-2,5-dimethylbenzyl)-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): 2.683524
• LogD (pH = 7.4): 4.209894
• Log P: 4.446226
• 摩尔折射率: 157.7568 cm^3
• 极化性: 54.674015 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -6.03
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4