4-[(dimethylamino)methyl]-1-(3-methyl-1H-pyrazole-5-carbonyl)azepan-4-ol

• ChemBase编号: 406571
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)[nH]nc(c1)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-9-12(16-15-11)13(19)18-7-4-5-14(20,6-8-18)10-17(2)3/h9,20H,4-8,10H2,1-3H3,(H,15,16)
• InChIKey: ZCAIWVSMCDGQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(3-methyl-1H-pyrazole-5-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-methyl-2H-pyrazole-3-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 9.930023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8707762
• LogD (pH = 7.4): -2.3628418
• Log P: -1.0231405
• 摩尔折射率: 79.3638 cm^3
• 极化性: 29.750257 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.34
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3