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

• ChemBase编号: 444861
• 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(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C25H40N4O3/c1-18-23(19(2)27-26-18)16-28(3)14-20-11-12-24(25(13-20)31-5)32-17-22(30)15-29(4)21-9-7-6-8-10-21/h11-13,21-22,30H,6-10,14-17H2,1-5H3,(H,26,27)
• InChIKey: GBRJUWDRSTZZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-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: 14.035017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5203283
• LogD (pH = 7.4): 0.2977108
• Log P: 3.1464689
• 摩尔折射率: 130.5641 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.11
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10