2-[6-hydroxy-4-(2-methylpropyl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 465922
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(CN(CC(C)C)CC1)O
• Canonical SMILES: CC(CN1CCN(CC(C1)O)CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C15H27N5O2/c1-12(2)7-19-4-5-20(10-14(21)9-19)11-15(22)17-13-6-16-18(3)8-13/h6,8,12,14,21H,4-5,7,9-11H2,1-3H3,(H,17,22)
• InChIKey: AJIFGESWWLCODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(2-methylpropyl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[6-hydroxy-4-(2-methylpropyl)-1,4-diazepan-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(6-hydroxy-4-isobutyl-1,4-diazepan-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.436133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2226686
• LogD (pH = 7.4): -1.6393764
• Log P: -0.008597458
• 摩尔折射率: 99.0102 cm^3
• 极化性: 33.310204 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5