1-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine hydrochloride

• ChemBase编号: 49079
• 分子式: C12H20ClN5O
• 平均质量: 285.7731
• 单一同位素质量: 285.13563797
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C12H19N5O.ClH/c1-16-4-6-17(7-5-16)12(18)11-9-8-13-3-2-10(9)14-15-11;/h13H,2-8H2,1H3,(H,14,15);1H
• InChIKey: FNKPJIOOWMZUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine hydrochloride
• IUPAC传统名: 1-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine hydrochloride
• 别名: (4-Methyl-1-piperazinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone hydrochloride

登记号

• MDL号: MFCD13562302
• PubChem SID: 162053842
• PubChem CID: 56831984

理论计算性质

• Acid pKa: 12.844972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.782845
• LogD (pH = 7.4): -1.969118
• Log P: -0.9020709
• 摩尔折射率: 70.8408 cm^3
• 极化性: 26.24145 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false