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

• ChemBase编号: 442203
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: n1(nc(cc1C)C)CCNCc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCn1nc(cc1C)C
• InChI: InChI=1S/C23H37N5O3/c1-18-13-19(2)28(25-18)8-7-24-15-20-5-6-22(30-4)23(14-20)31-17-21(29)16-27-11-9-26(3)10-12-27/h5-6,13-14,21,24,29H,7-12,15-17H2,1-4H3
• InChIKey: ACELVJZVUAHBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.528413
• LogD (pH = 7.4): -1.2053496
• Log P: 1.0121937
• 摩尔折射率: 134.9977 cm^3
• 极化性: 48.09375 Å^3
• 极化表面积: 75.02 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: 8
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.06
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10