1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 640736
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCC(CC1)(O)CO)C
• InChI: InChI=1S/C15H25N3O3/c1-4-18-12(3)13(11(2)16-18)14(20)17-8-5-6-15(21,10-19)7-9-17/h19,21H,4-10H2,1-3H3
• InChIKey: QTZDZKRSCROVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5445289
• LogD (pH = 7.4): -0.5440792
• Log P: -0.5440733
• 摩尔折射率: 92.8738 cm^3
• 极化性: 30.550737 Å^3
• 极化表面积: 78.59 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: -0.7
• LOG S: -2.07
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3