{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine

• ChemBase编号: 321373
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1F)F)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H19F2N3O/c1-25(12-16-8-13-4-2-3-5-19(13)26-16)11-14-10-23-24-20(14)17-7-6-15(21)9-18(17)22/h2-7,9-10,16H,8,11-12H2,1H3,(H,23,24)
• InChIKey: NSTOIXHGAYYERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.180493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.31213
• LogD (pH = 7.4): 3.038585
• Log P: 4.281011
• 摩尔折射率: 97.0171 cm^3
• 极化性: 37.585823 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.12
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5