1-(diethylamino)-3-[2-methoxy-5-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 661713
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1cnn(c1)C)C)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-6-25(7-2)15-19(26)16-28-21-10-17(8-9-20(21)27-5)12-23(3)13-18-11-22-24(4)14-18/h8-11,14,19,26H,6-7,12-13,15-16H2,1-5H3
• InChIKey: XEPQEGRHLLYDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5407205
• LogD (pH = 7.4): -0.4100137
• Log P: 1.8535587
• 摩尔折射率: 124.5219 cm^3
• 极化性: 43.76698 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.52
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8