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

• ChemBase编号: 530823
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n1n(cc(c1)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1cnn(c1)C
• InChI: InChI=1S/C25H34N4O3/c1-28(16-20-7-5-4-6-8-20)18-23(30)19-32-25-13-21(9-10-24(25)31-3)14-26-12-11-22-15-27-29(2)17-22/h4-10,13,15,17,23,26,30H,11-12,14,16,18-19H2,1-3H3
• InChIKey: DQBNKCOBUYZTIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3162913
• LogD (pH = 7.4): -0.45195827
• Log P: 2.7700293
• 摩尔折射率: 139.0976 cm^3
• 极化性: 49.604942 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: 2.28
• LOG S: -3.46
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12