4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one

• ChemBase编号: 844239
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C15H25N3O3/c1-12-8-13(2)18(16-12)5-3-4-15(20)17-6-7-21-11-14(9-17)10-19/h8,14,19H,3-7,9-11H2,1-2H3
• InChIKey: KNDNIELNMBLDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• 别名: {4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4817743
• LogD (pH = 7.4): -0.47875118
• Log P: -0.4787125
• 摩尔折射率: 91.7814 cm^3
• 极化性: 30.90182 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.92
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5