3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 358741
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(O)(CO)CCC1)C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H25N3O3/c1-11-12(2)16-17-13(11)4-5-14(20)18-8-3-6-15(21,10-19)7-9-18/h19,21H,3-10H2,1-2H3,(H,16,17)
• InChIKey: YNEHXALNVJDERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.830401
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3440952
• LogD (pH = 7.4): -0.34385926
• Log P: -0.34385607
• 摩尔折射率: 81.5875 cm^3
• 极化性: 30.833225 Å^3
• 极化表面积: 89.45 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: 3
• Log P: -0.02
• LOG S: -2.65
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4