ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[(2R,5S)-5-[(6-methylpyridin-3-yl)methyl]oxolan-2-yl]methyl}amine

• ChemBase编号: 521439
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(cn(nc1)C)CN(C[C@@H]1O[C@H](Cc2cnc(cc2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)C[C@H]1CC[C@H](O1)Cc1ccc(nc1)C
• InChI: InChI=1S/C19H28N4O/c1-4-23(13-17-11-21-22(3)12-17)14-19-8-7-18(24-19)9-16-6-5-15(2)20-10-16/h5-6,10-12,18-19H,4,7-9,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: HNLSUONMSMJUHQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[(2R,5S)-5-[(6-methylpyridin-3-yl)methyl]oxolan-2-yl]methyl}amine
• IUPAC传统名: ethyl[(1-methylpyrazol-4-yl)methyl]{[(2R,5S)-5-[(6-methylpyridin-3-yl)methyl]oxolan-2-yl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-({(2R*,5S*)-5-[(6-methylpyridin-3-yl)methyl]tetrahydrofuran-2-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.076565
• LogD (pH = 7.4): 1.290889
• Log P: 2.1044989
• 摩尔折射率: 107.9798 cm^3
• 极化性: 37.340782 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -0.58
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7