1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 317266
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H31N5O/c1-3-20-19-16-27(10-7-21(19)24-23-20)22(28)8-9-25-11-13-26(14-12-25)18-6-4-5-17(2)15-18/h4-6,15H,3,7-14,16H2,1-2H3,(H,23,24)
• InChIKey: JKQGWZIIHQMKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 3-ethyl-5-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 55.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.468936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15421668
• LogD (pH = 7.4): 1.6172984
• Log P: 2.3889875
• 摩尔折射率: 114.7934 cm^3
• 极化性: 42.926163 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5