1-(4-{[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 555605
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(c2c(c1)cc(C[C@H]1O[C@@H](CN3CCN(C(=O)C)CC3)CC1)cc2)C
• Canonical SMILES: CC(=O)N1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C20H28N4O2/c1-15(25)24-9-7-23(8-10-24)14-19-5-4-18(26-19)12-16-3-6-20-17(11-16)13-21-22(20)2/h3,6,11,13,18-19H,4-5,7-10,12,14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: YSDVOMOXLBKCIW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-[(1-methylindazol-5-yl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 5-({(2S*,5R*)-5-[(4-acetylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38997585
• LogD (pH = 7.4): 1.0305003
• Log P: 1.2024118
• 摩尔折射率: 112.833 cm^3
• 极化性: 40.38886 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4