{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase编号: 364502
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1c(c(cn1c1ccccc1)CNCc1cc(no1)C(C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1onc(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C24H25FN4O2/c1-16(2)23-12-20(31-28-23)14-26-13-17-15-29(18-7-5-4-6-8-18)27-24(17)21-10-9-19(30-3)11-22(21)25/h4-12,15-16,26H,13-14H2,1-3H3
• InChIKey: KDHLHKPRDOQCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[(3-isopropyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-[(3-isopropyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1467435
• LogD (pH = 7.4): 4.7256927
• Log P: 5.0194316
• 摩尔折射率: 118.8365 cm^3
• 极化性: 46.75072 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.9
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 6