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

• ChemBase编号: 607682
• 分子式: C13H20ClN3O3
• 平均质量: 301.7692
• 单一同位素质量: 301.1193192
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C13H20ClN3O3/c14-11-8-15-17(9-11)6-2-12(19)16-5-1-3-13(20,10-18)4-7-16/h8-9,18,20H,1-7,10H2
• InChIKey: XLGBEAIGCIZANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5703698
• LogD (pH = 7.4): -0.5703553
• Log P: -0.57035494
• 摩尔折射率: 86.7166 cm^3
• 极化性: 29.278399 Å^3
• 极化表面积: 78.59 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: 2
• Log P: -0.06
• LOG S: -2.66
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4