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

• ChemBase编号: 764662
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C23H37N5O3/c1-5-27(16-20-13-24-26(3)14-20)15-19-6-7-22(30-4)23(12-19)31-18-21(29)17-28-10-8-25(2)9-11-28/h6-7,12-14,21,29H,5,8-11,15-18H2,1-4H3
• InChIKey: ZRBZGPMUSPYRGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5564842
• LogD (pH = 7.4): -0.039689366
• Log P: 1.3438703
• 摩尔折射率: 135.8234 cm^3
• 极化性: 48.248837 Å^3
• 极化表面积: 66.23 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: 1
• Log P: 0.38
• LOG S: -0.97
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9