{[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine

• ChemBase编号: 690510
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C26H32N4O2/c1-28(2)16-19-6-8-20(9-7-19)23-5-4-12-30(23)18-22-17-29(3)27-26(22)21-10-11-24-25(15-21)32-14-13-31-24/h6-11,15,17,23H,4-5,12-14,16,18H2,1-3H3
• InChIKey: BOZXVPQREWTDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine
• 别名: 1-[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.25473
• LogD (pH = 7.4): 0.99606586
• Log P: 4.0201454
• 摩尔折射率: 139.5922 cm^3
• 极化性: 50.83129 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.14
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5