6-({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol

• ChemBase编号: 386064
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: c1(c(cn(n1)C)CNC(CCCC(O)(C)C)C)c1c(F)cccc1
• Canonical SMILES: CC(NCc1cn(nc1c1ccccc1F)C)CCCC(O)(C)C
• InChI: InChI=1S/C19H28FN3O/c1-14(8-7-11-19(2,3)24)21-12-15-13-23(4)22-18(15)16-9-5-6-10-17(16)20/h5-6,9-10,13-14,21,24H,7-8,11-12H2,1-4H3
• InChIKey: OUCWRBMEMUOKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• IUPAC传统名: 6-({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• 别名: 6-({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37082338
• LogD (pH = 7.4): 1.1884053
• Log P: 3.580748
• 摩尔折射率: 107.0691 cm^3
• 极化性: 38.222565 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.4
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8