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

• ChemBase编号: 655816
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1F)OC)CC1CCCO1
• InChI: InChI=1S/C18H24FN3O2/c1-3-22(12-15-5-4-8-24-15)11-13-10-20-21-18(13)16-7-6-14(23-2)9-17(16)19/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,20,21)
• InChIKey: HRCHPQVHIOJGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07141065
• LogD (pH = 7.4): 1.6059079
• Log P: 3.0123298
• 摩尔折射率: 92.7352 cm^3
• 极化性: 36.473076 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.95
• LOG S: -3.14
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7