1-{6-hydroxy-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-2,2-bis(hydroxymethyl)butan-1-one

• ChemBase编号: 537916
• 分子式: C16H28N4O4
• 平均质量: 340.41792
• 单一同位素质量: 340.2110554
• SMILES: N1(C(=O)C(CO)(CO)CC)CC(CN(Cc2cn(nc2)C)CC1)O
• Canonical SMILES: CCC(C(=O)N1CCN(CC(C1)O)Cc1cnn(c1)C)(CO)CO
• InChI: InChI=1S/C16H28N4O4/c1-3-16(11-21,12-22)15(24)20-5-4-19(9-14(23)10-20)8-13-6-17-18(2)7-13/h6-7,14,21-23H,3-5,8-12H2,1-2H3
• InChIKey: MMSUDXJTSSYQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-2,2-bis(hydroxymethyl)butan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-2,2-bis(hydroxymethyl)butan-1-one
• 别名: 2-ethyl-2-({6-hydroxy-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}carbonyl)propane-1,3-diol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.78
• 极化表面积: 102.06 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.216672
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8367453
• LogD (pH = 7.4): -1.6258112
• Log P: -1.5312556
• 摩尔折射率: 101.6407 cm^3
• 极化性: 34.922344 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 6