N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}oxan-4-amine

• ChemBase编号: 313443
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: n1(c(c(cn1)C(NC1CCOCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCOCC1)C
• InChI: InChI=1S/C17H21F2N3O/c1-11(21-14-5-7-23-8-6-14)15-10-20-22(12(15)2)17-4-3-13(18)9-16(17)19/h3-4,9-11,14,21H,5-8H2,1-2H3
• InChIKey: YWCPSDVDOIZGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}oxan-4-amine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}oxan-4-amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6667232
• LogD (pH = 7.4): 0.54456884
• Log P: 2.4801395
• 摩尔折射率: 86.1445 cm^3
• 极化性: 32.88507 Å^3
• 极化表面积: 39.08 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: 2.28
• LOG S: -3.79
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4