N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine

• ChemBase编号: 426659
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: n1(nc(c(c1)CNC1CCOC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNC1CCOC1
• InChI: InChI=1S/C21H21F2N3O/c1-14-4-2-3-5-18(14)21-15(11-24-17-8-9-27-13-17)12-26(25-21)20-7-6-16(22)10-19(20)23/h2-7,10,12,17,24H,8-9,11,13H2,1H3
• InChIKey: OROLVYJDVJSTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine
• IUPAC传统名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}oxolan-3-amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.321142
• LogD (pH = 7.4): 2.805667
• Log P: 4.3505406
• 摩尔折射率: 101.516 cm^3
• 极化性: 40.113228 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.68
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5