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

• ChemBase编号: 740944
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(c([nH]nc1C)C)CN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H36N4O3/c1-15(2)26(6)12-19(27)14-29-21-9-8-18(10-22(21)28-7)11-25(5)13-20-16(3)23-24-17(20)4/h8-10,15,19,27H,11-14H2,1-7H3,(H,23,24)
• InChIKey: LQJXCSLYPLQOIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4264004
• LogD (pH = 7.4): -0.2538514
• Log P: 2.1205812
• 摩尔折射率: 118.7173 cm^3
• 极化性: 45.530296 Å^3
• 极化表面积: 73.85 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: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.16
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9