3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 552608
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H24FN3O2/c1-26-14-18(15-27-10-2-3-20(27)16-4-7-19(24)8-5-16)23(25-26)17-6-9-21-22(13-17)29-12-11-28-21/h4-9,13-14,20H,2-3,10-12,15H2,1H3
• InChIKey: USVJQUYZAYFSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4119685
• LogD (pH = 7.4): 3.174655
• Log P: 4.2214503
• 摩尔折射率: 121.2659 cm^3
• 极化性: 43.391914 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.37
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4