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

• ChemBase编号: 611925
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1cnn(c1)CC
• InChI: InChI=1S/C25H34N4O3/c1-4-29-17-22(15-27-29)14-26-13-21-10-11-24(31-3)25(12-21)32-19-23(30)18-28(2)16-20-8-6-5-7-9-20/h5-12,15,17,23,26,30H,4,13-14,16,18-19H2,1-3H3
• InChIKey: VYTYIPLEBOHWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[5-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7631025
• LogD (pH = 7.4): 0.69175714
• Log P: 2.838176
• 摩尔折射率: 139.0912 cm^3
• 极化性: 49.680294 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11