(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 862954
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(COCC2)CO)cc(cc1)F
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C18H24FN3O2/c1-13-7-14(2)22(20-13)18-4-3-17(19)8-16(18)10-21-5-6-24-12-15(9-21)11-23/h3-4,7-8,15,23H,5-6,9-12H2,1-2H3
• InChIKey: LYISONMNQGOOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45439106
• LogD (pH = 7.4): 1.215651
• Log P: 1.619278
• 摩尔折射率: 92.8442 cm^3
• 极化性: 35.58397 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.38
• LOG S: -2.66
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4