2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one trihydrate hydrochloride

• ChemBase编号: 294541
• 分子式: C23H39ClN6O7S
• 平均质量: 579.10976
• 单一同位素质量: 578.2289463
• SMILES: O=c1nc(c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2OCC)[nH]n2c1c(C)nc2CCC.Cl.O.O.O
• Canonical SMILES: CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC.O.O.O.Cl
• InChI: InChI=1S/C23H32N6O4S.ClH.3H2O/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H;3*1H2
• InChIKey: FBCDRHDULQYRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one trihydrate hydrochloride
• IUPAC传统名: levitra trihydrate hydrochloride
• 别名: Vardenafil hydrochloride trihydrate

登记号

• CAS号: 330808-88-3
• PubChem SID: 180680072
• PubChem CID: 6918463

理论计算性质

• Acid pKa: 8.007337
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.63685375
• LogD (pH = 7.4): 1.3132266
• Log P: 1.3251203
• 摩尔折射率: 142.7097 cm^3
• 极化性: 50.337387 Å^3
• 极化表面积: 109.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%