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

• ChemBase编号: 472891
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: n1(nc(cc1C)C)CCN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C23H38N4O3/c1-17(2)26(6)15-21(28)16-30-22-9-8-20(13-23(22)29-7)14-25(5)10-11-27-19(4)12-18(3)24-27/h8-9,12-13,17,21,28H,10-11,14-16H2,1-7H3
• InChIKey: QHLJBHICJYGPKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6063054
• LogD (pH = 7.4): -0.37871698
• Log P: 2.321505
• 摩尔折射率: 133.4097 cm^3
• 极化性: 47.29506 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: 2.69
• LOG S: -3.01
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10