N-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride

• ChemBase编号: 49603
• 分子式: C11H21Cl2N5O
• 平均质量: 310.22334
• 单一同位素质量: 309.11231568
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)c1n[nH]c2c1CNCC2)C.Cl.Cl
• InChI: InChI=1S/C11H19N5O.2ClH/c1-16(2)6-5-13-11(17)10-8-7-12-4-3-9(8)14-15-10;;/h12H,3-7H2,1-2H3,(H,13,17)(H,14,15);2*1H
• InChIKey: LBGZZDTXPHLGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride
• 别名: N-[2-(Dimethylamino)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride

登记号

• MDL号: MFCD13562569
• PubChem SID: 162054366
• PubChem CID: 56832118

理论计算性质

• Acid pKa: 11.874163
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.5470695
• LogD (pH = 7.4): -3.0902767
• Log P: -0.95422196
• 摩尔折射率: 67.9131 cm^3
• 极化性: 25.125996 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 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