3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-methyl-1H-pyrazole

• ChemBase编号: 660252
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H26N4O2/c1-3-18-19-5-4-8-25(19)9-10-26(18)15-17-14-24(2)23-22(17)16-6-7-20-21(13-16)28-12-11-27-20/h4-8,13-14,18H,3,9-12,15H2,1-2H3
• InChIKey: HZRHHRNMCJBWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-methyl-1H-pyrazole
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-methylpyrazole
• 别名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3197036
• LogD (pH = 7.4): 3.514011
• Log P: 3.6043177
• 摩尔折射率: 120.3451 cm^3
• 极化性: 43.2227 Å^3
• 极化表面积: 44.45 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.41
• 极化表面积: 44.45 Å^2
• 可自由旋转的化学键: 3