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

• ChemBase编号: 392433
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1cc(no1)C(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1onc(c1)C(C)C
• InChI: InChI=1S/C24H25FN4O2/c1-16(2)23-12-22(31-28-23)14-26-13-18-15-29(20-7-9-21(30-3)10-8-20)27-24(18)17-5-4-6-19(25)11-17/h4-12,15-16,26H,13-14H2,1-3H3
• InChIKey: ITVKBTHVZQHHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 118.8365 cm^3
• 极化性: 46.744385 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1436706
• LogD (pH = 7.4): 4.724095
• Log P: 5.0194316

Provided by Chembridge

• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.89