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

• ChemBase编号: 511470
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: n1(nc(cc1C)C)c1c(CN(CC2(CO)CCOCC2)C)cc(cc1)F
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cc(F)ccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C20H28FN3O2/c1-15-10-16(2)24(22-15)19-5-4-18(21)11-17(19)12-23(3)13-20(14-25)6-8-26-9-7-20/h4-5,10-11,25H,6-9,12-14H2,1-3H3
• InChIKey: XCCDFZKMKIKOMC-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}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1172569
• LogD (pH = 7.4): 0.5463468
• Log P: 1.993111
• 摩尔折射率: 102.3863 cm^3
• 极化性: 39.261692 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.93
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6