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

• ChemBase编号: 658652
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: n1(nccc1)CCN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CC
• Canonical SMILES: CCN(Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC)CCn1cccn1
• InChI: InChI=1S/C23H37N5O3/c1-4-26(14-15-28-9-5-8-24-28)17-20-6-7-22(30-3)16-23(20)31-19-21(29)18-27-12-10-25(2)11-13-27/h5-9,16,21,29H,4,10-15,17-19H2,1-3H3
• InChIKey: YGBYOQRRTHSYDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.551643
• LogD (pH = 7.4): -0.024360394
• Log P: 1.4211181
• 摩尔折射率: 135.2998 cm^3
• 极化性: 48.25148 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.25
• LOG S: -0.57
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 10