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

• ChemBase编号: 570454
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C22H24FN3O/c1-16-5-3-8-20(11-16)26-14-18(13-25(2)21-9-10-27-15-21)22(24-26)17-6-4-7-19(23)12-17/h3-8,11-12,14,21H,9-10,13,15H2,1-2H3
• InChIKey: KRKLJAYLCPTZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 极化表面积: 30.29 Å^2
• 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): 1.7718631
• LogD (pH = 7.4): 3.5331461
• Log P: 4.5908866
• 摩尔折射率: 106.5943 cm^3
• 极化性: 42.331726 Å^3

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.19