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

• ChemBase编号: 592588
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1(nc(cc1C)C)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCn1nc(cc1C)C)O)CC
• InChI: InChI=1S/C22H36N4O3/c1-6-25(7-2)15-20(27)16-29-21-9-8-19(13-22(21)28-5)14-23-10-11-26-18(4)12-17(3)24-26/h8-9,12-13,20,23,27H,6-7,10-11,14-16H2,1-5H3
• InChIKey: KRTCWMHZCSUWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4107203
• LogD (pH = 7.4): -1.4029247
• Log P: 1.87869
• 摩尔折射率: 128.4448 cm^3
• 极化性: 45.45325 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: 2.38
• LOG S: -3.03
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9