{4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 589293
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(COCC1)CO
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCOCC(C1)CO)C
• InChI: InChI=1S/C15H25N3O4/c1-3-21-7-5-18-14(8-12(2)16-18)15(20)17-4-6-22-11-13(9-17)10-19/h8,13,19H,3-7,9-11H2,1-2H3
• InChIKey: MJMFHEGTHKQPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7946206
• LogD (pH = 7.4): -0.7945159
• Log P: -0.7945146
• 摩尔折射率: 94.0185 cm^3
• 极化性: 31.427958 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.17
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6