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

• ChemBase编号: 423672
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1(nccc1)CCN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)CC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN(CC)CC)O)OC)CCn1cccn1
• InChI: InChI=1S/C22H36N4O3/c1-5-24(6-2)17-20(27)18-29-22-15-19(9-10-21(22)28-4)16-25(7-3)13-14-26-12-8-11-23-26/h8-12,15,20,27H,5-7,13-14,16-18H2,1-4H3
• InChIKey: BMAQCKBOSGIIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 45.612717 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true
• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8660753
• LogD (pH = 7.4): -0.6518277
• Log P: 2.2876143
• 摩尔折射率: 128.7469 cm^3

Provided by Chembridge

• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.11