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

• ChemBase编号: 865654
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1[nH]c(c(c1C)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1c(C)n[nH]c1C)O)CC
• InChI: InChI=1S/C22H36N4O3/c1-6-26(7-2)14-19(27)15-29-21-9-8-18(12-22(21)28-5)13-23-11-10-20-16(3)24-25-17(20)4/h8-9,12,19,23,27H,6-7,10-11,13-15H2,1-5H3,(H,24,25)
• InChIKey: PWMRVSVQLZLMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076374
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5142245
• LogD (pH = 7.4): -1.9438734
• Log P: 1.9664274
• 摩尔折射率: 118.5074 cm^3
• 极化性: 45.455257 Å^3
• 极化表面积: 82.64 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: 6
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.83
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 9