N-[3-(dimethylamino)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride

• ChemBase编号: 49785
• 分子式: C12H23Cl2N5O
• 平均质量: 324.24992
• 单一同位素质量: 323.12796574
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)c1n[nH]c2c1CNCC2)C.Cl.Cl
• InChI: InChI=1S/C12H21N5O.2ClH/c1-17(2)7-3-5-14-12(18)11-9-8-13-6-4-10(9)15-16-11;;/h13H,3-8H2,1-2H3,(H,14,18)(H,15,16);2*1H
• InChIKey: IWUROPDDABZVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride
• 别名: N-[3-(Dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide diHCl

登记号

• MDL号: MFCD13562682
• PubChem SID: 162054548
• PubChem CID: 56832172

理论计算性质

• Acid pKa: 11.875624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.9232183
• LogD (pH = 7.4): -3.783806
• Log P: -0.89426225
• 摩尔折射率: 72.7785 cm^3
• 极化性: 26.96248 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5
• 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