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

• ChemBase编号: 473287
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-3-9-22(10-4-17)27-16-19(15-26(2)21-11-13-28-14-12-21)23(25-27)18-5-7-20(24)8-6-18/h3-10,16,21H,11-15H2,1-2H3
• InChIKey: VEXNAGHAXHWZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-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): 1.2862189
• LogD (pH = 7.4): 2.6285567
• Log P: 4.650846
• 摩尔折射率: 111.4597 cm^3
• 极化性: 44.172516 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: -4.82
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5