1-{1-ethyl-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase编号: 352632
• 分子式: C29H33N7O
• 平均质量: 495.61862
• 单一同位素质量: 495.27465871
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cn(nc1)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cnn(c1)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N7O/c1-2-35-27-13-14-32(20-23-19-30-36(21-23)25-11-7-4-8-12-25)22-26(27)28(31-35)29(37)34-17-15-33(16-18-34)24-9-5-3-6-10-24/h3-12,19,21H,2,13-18,20,22H2,1H3
• InChIKey: PVLKVIJKLWHWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-ethyl-5-[(1-phenylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 2.6012797
• LogD (pH = 7.4): 3.609094
• Log P: 3.662873
• 摩尔折射率: 159.5729 cm^3
• 极化性: 55.708187 Å^3
• 极化表面积: 62.43 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -6.28
• 极化表面积: 62.43 Å^2
• 可自由旋转的化学键: 5