{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amine

• ChemBase编号: 631647
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1(c(c(cn1)C(NCc1cc2c(OCCO2)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H21F2N3O2/c1-13(24-11-15-3-6-20-21(9-15)28-8-7-27-20)17-12-25-26(14(17)2)19-5-4-16(22)10-18(19)23/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3
• InChIKey: VMQALGXQEGWSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.001842
• LogD (pH = 7.4): 2.6949987
• Log P: 3.7565591
• 摩尔折射率: 103.239 cm^3
• 极化性: 39.449467 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.32
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5