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

• ChemBase编号: 533855
• 分子式: C24H39N5O3
• 平均质量: 445.59816
• 单一同位素质量: 445.30529013
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C24H39N5O3/c1-18-22(19(2)26-25-18)8-9-28(4)15-20-6-7-23(31-5)24(14-20)32-17-21(30)16-29-12-10-27(3)11-13-29/h6-7,14,21,30H,8-13,15-17H2,1-5H3,(H,25,26)
• InChIKey: HJIDSWWKNINUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076012
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2269454
• LogD (pH = 7.4): -0.81703526
• Log P: 1.482979
• 摩尔折射率: 130.355 cm^3
• 极化性: 49.937057 Å^3
• 极化表面积: 77.09 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: 7
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.42
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 10