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

• ChemBase编号: 750607
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1(nc(cc1C)C)c1c(CN2C(COCC2)CO)cc(cc1)F
• Canonical SMILES: OCC1COCCN1Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C17H22FN3O2/c1-12-7-13(2)21(19-12)17-4-3-15(18)8-14(17)9-20-5-6-23-11-16(20)10-22/h3-4,7-8,16,22H,5-6,9-11H2,1-2H3
• InChIKey: GCTAUTHXZHZFRR-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}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}morpholin-3-yl)methanol
• 别名: {4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9634336
• LogD (pH = 7.4): 1.6060662
• Log P: 1.6252592
• 摩尔折射率: 87.957 cm^3
• 极化性: 33.746265 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: 2.15
• LOG S: -2.36
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4