{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azepan-2-yl}methanol

• ChemBase编号: 725811
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(C(=O)N2C(CO)CCCCC2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OCC1CCCCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c19-13-5-4-7-16(9-13)25-12-14-10-17(21-20-14)18(24)22-8-3-1-2-6-15(22)11-23/h4-5,7,9-10,15,23H,1-3,6,8,11-12H2,(H,20,21)
• InChIKey: LFNOXSOJKMIGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azepan-2-yl}methanol
• IUPAC传统名: {1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azepan-2-yl}methanol
• 别名: [1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azepan-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.077336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.255365
• LogD (pH = 7.4): 2.2544878
• Log P: 2.2553773
• 摩尔折射率: 92.1204 cm^3
• 极化性: 34.597763 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5