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

• ChemBase编号: 686897
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: c1(c([nH]nc1C)C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C25H40N4O3/c1-19-23(20(2)27-26-19)17-28(3)15-21-10-11-24(25(14-21)31-4)32-18-22(30)16-29-12-8-6-5-7-9-13-29/h10-11,14,22,30H,5-9,12-13,15-18H2,1-4H3,(H,26,27)
• InChIKey: FNYMTRXHHPYWJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03473
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4942954
• LogD (pH = 7.4): 0.5889042
• Log P: 3.0867016
• 摩尔折射率: 130.8939 cm^3
• 极化性: 50.32716 Å^3
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.53
• LOG S: -2.96
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9