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

• ChemBase编号: 824853
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n1(nc(c(c1)CN(C1CCOC1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN(C1CCOC1)C
• InChI: InChI=1S/C22H23F2N3O/c1-15-5-3-4-6-19(15)22-16(12-26(2)18-9-10-28-14-18)13-27(25-22)21-8-7-17(23)11-20(21)24/h3-8,11,13,18H,9-10,12,14H2,1-2H3
• InChIKey: NRPVBZIIESAZJD-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}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.916555
• LogD (pH = 7.4): 3.6781344
• Log P: 4.733588
• 摩尔折射率: 106.8107 cm^3
• 极化性: 41.955143 Å^3
• 极化表面积: 30.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.03
• 极化表面积: 30.29 Å^2