{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 616021
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1(nc(c(c1)CN(CC1OCCC1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(CC1CCCO1)C)c1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c1-26(16-20-6-5-13-29-20)14-18-15-27(22-8-4-3-7-21(22)24)25-23(18)17-9-11-19(28-2)12-10-17/h3-4,7-12,15,20H,5-6,13-14,16H2,1-2H3
• InChIKey: UPAIBZRZZSJIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5810068
• LogD (pH = 7.4): 3.336058
• Log P: 4.4371567
• 摩尔折射率: 112.6609 cm^3
• 极化性: 44.912308 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.54
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7