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

• ChemBase编号: 326642
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: n1(nccc1)CCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCn1cccn1
• InChI: InChI=1S/C23H36N4O3/c1-29-22-9-8-20(17-24-11-15-27-14-7-10-25-27)16-23(22)30-19-21(28)18-26-12-5-3-2-4-6-13-26/h7-10,14,16,21,24,28H,2-6,11-13,15,17-19H2,1H3
• InChIKey: YJHBNZMXKQNMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-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): -3.747606
• LogD (pH = 7.4): -0.8237889
• Log P: 2.573646
• 摩尔折射率: 130.5504 cm^3
• 极化性: 46.725677 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: 3.1
• LOG S: -2.89
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10