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

• ChemBase编号: 843736
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C25H34N4O3/c1-27(16-22-13-26-29(3)17-22)15-21-10-11-24(31-4)25(12-21)32-19-23(30)18-28(2)14-20-8-6-5-7-9-20/h5-13,17,23,30H,14-16,18-19H2,1-4H3
• InChIKey: PYXXSYLPQHYICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-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: 14.078851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1394331
• LogD (pH = 7.4): 1.2753642
• Log P: 2.864416
• 摩尔折射率: 139.6373 cm^3
• 极化性: 49.680393 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: 2.65
• LOG S: -2.57
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 11