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

• ChemBase编号: 574702
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1nocc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1nocc1)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4O2/c1-26(15-17-10-11-29-25-17)13-16-14-27(18-6-4-3-5-7-18)24-22(16)20-9-8-19(28-2)12-21(20)23/h3-12,14H,13,15H2,1-2H3
• InChIKey: GUOHRKVLKOUDHV-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}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9817712
• LogD (pH = 7.4): 4.113069
• Log P: 4.189058
• 摩尔折射率: 109.9386 cm^3
• 极化性: 43.14585 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.37
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7