{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]azepan-2-yl}methanol

• ChemBase编号: 648785
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(c(n(nc1)CCC)C)CN1C(CO)CCCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCCCC1CO
• InChI: InChI=1S/C15H27N3O/c1-3-8-18-13(2)14(10-16-18)11-17-9-6-4-5-7-15(17)12-19/h10,15,19H,3-9,11-12H2,1-2H3
• InChIKey: QNPRIOYSSLAFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]azepan-2-yl}methanol
• IUPAC传统名: {1-[(5-methyl-1-propylpyrazol-4-yl)methyl]azepan-2-yl}methanol
• 别名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]azepan-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.1120825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0671074
• LogD (pH = 7.4): 0.5660824
• Log P: 2.0859942
• 摩尔折射率: 90.6319 cm^3
• 极化性: 30.48794 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.35
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5