4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 848758
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C11H16N4O3/c1-7-4-12-9(16)2-3-15(7)6-8-5-13-14-10(8)11(17)18/h5,7H,2-4,6H2,1H3,(H,12,16)(H,13,14)(H,17,18)
• InChIKey: WTKPIGADJLGYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7535577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.090067
• LogD (pH = 7.4): -3.1815238
• Log P: -3.090525
• 摩尔折射率: 65.125 cm^3
• 极化性: 24.466764 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.83
• LOG S: -0.79
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3