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

• ChemBase编号: 522759
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: n1(nc(cc1C)C)CCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCn1nc(cc1C)C
• InChI: InChI=1S/C25H40N4O3/c1-20-15-21(2)29(27-20)14-11-26-17-22-9-10-24(31-3)25(16-22)32-19-23(30)18-28-12-7-5-4-6-8-13-28/h9-10,15-16,23,26,30H,4-8,11-14,17-19H2,1-3H3
• InChIKey: WRDNFIDZLHJRPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4174473
• LogD (pH = 7.4): -0.49086937
• Log P: 2.9045775
• 摩尔折射率: 140.2916 cm^3
• 极化性: 50.249928 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.08
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10