4-[(dimethylamino)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azepan-4-ol

• ChemBase编号: 668040
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)20-11-14(10-17-20)15(21)19-8-5-6-16(22,7-9-19)12-18(3)4/h10-11,13,22H,5-9,12H2,1-4H3
• InChIKey: HJAYPMBUWNYUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0252733
• LogD (pH = 7.4): -1.5165058
• Log P: 0.25031677
• 摩尔折射率: 99.2782 cm^3
• 极化性: 33.42091 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4