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

• ChemBase编号: 313774
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-5-3-8-22(13-17)27-16-19(15-26(2)21-9-11-28-12-10-21)23(25-27)18-6-4-7-20(24)14-18/h3-8,13-14,16,21H,9-12,15H2,1-2H3
• InChIKey: ISANHRCSORVIIW-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-methyloxan-4-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2864116
• LogD (pH = 7.4): 2.6292326
• Log P: 4.650846
• 摩尔折射率: 111.4597 cm^3
• 极化性: 44.177395 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.8
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5