2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 755656
• 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)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C15H27N5O2/c1-18(2)12-15(22)5-4-7-20(8-6-15)11-14(21)17-13-9-16-19(3)10-13/h9-10,22H,4-8,11-12H2,1-3H3,(H,17,21)
• InChIKey: FQVPGTYDRWEDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.439178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6967206
• LogD (pH = 7.4): -2.9328716
• Log P: -0.8191858
• 摩尔折射率: 99.531 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: -0.47
• LOG S: -2.37
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5