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

• ChemBase编号: 37824
• 分子式: C12H19ClN4O
• 平均质量: 270.75846
• 单一同位素质量: 270.12473893
• SMILES: C1CNCc2c1n(nc2C(=O)N1CCCC1)C.Cl
• Canonical SMILES: O=C(c1nn(c2c1CNCC2)C)N1CCCC1.Cl
• InChI: InChI=1S/C12H18N4O.ClH/c1-15-10-4-5-13-8-9(10)11(14-15)12(17)16-6-2-3-7-16;/h13H,2-8H2,1H3;1H
• InChIKey: LVWQGSOLIOKYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine hydrochloride
• IUPAC传统名: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine hydrochloride
• 别名: 1-Methyl-3-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetra hydro-1H-pyrazolo[4,3-c]pyridine hydrochloride

登记号

• MDL号: MFCD12028335
• PubChem SID: 161001131
• PubChem CID: 46737025

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9156127
• LogD (pH = 7.4): -1.2050507
• Log P: -0.21971692
• 摩尔折射率: 77.5477 cm^3
• 极化性: 24.633524 Å^3
• 极化表面积: 50.16 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