2-{2H,4H,5H,5aH,6H,7H,8H,8aH-pyrrolo[3,4-g]indazol-3-yl}-1-methyl-1H-imidazole trihydrochloride

• ChemBase编号: 62235
• 分子式: C13H20Cl3N5
• 平均质量: 352.6904
• 单一同位素质量: 351.07842871
• SMILES: c1(c2c(n[nH]1)C1C(CC2)CNC1)c1n(ccn1)C.Cl.Cl.Cl
• Canonical SMILES: Cn1ccnc1c1[nH]nc2c1CCC1C2CNC1.Cl.Cl.Cl
• InChI: InChI=1S/C13H17N5.3ClH/c1-18-5-4-15-13(18)12-9-3-2-8-6-14-7-10(8)11(9)16-17-12;;;/h4-5,8,10,14H,2-3,6-7H2,1H3,(H,16,17);3*1H
• InChIKey: KGQAPFIKHROEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2H,4H,5H,5aH,6H,7H,8H,8aH-pyrrolo[3,4-g]indazol-3-yl}-1-methyl-1H-imidazole trihydrochloride
• IUPAC传统名: 2-{2H,4H,5H,5aH,6H,7H,8H,8aH-pyrrolo[3,4-g]indazol-3-yl}-1-methylimidazole trihydrochloride
• 别名: 3-(1-Methyl-1H-imidazol-2-yl)-2,4,5,5a,6,7,8,8a-octahydro-pyrrolo[3,4-g]indazole trihydrochloride

登记号

• MDL号: MFCD21605861
• PubChem SID: 162027974
• PubChem CID: 71298604

理论计算性质

• Acid pKa: 14.00163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.881699
• LogD (pH = 7.4): -2.2682495
• Log P: 0.68836236
• 摩尔折射率: 80.5547 cm^3
• 极化性: 26.932428 Å^3
• 极化表面积: 58.53 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