1-[3-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 325451
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCc1cnn(c1)CC)O
• InChI: InChI=1S/C22H35N5O2/c1-3-25-8-10-26(11-9-25)17-21(28)18-29-22-7-5-6-19(12-22)13-23-14-20-15-24-27(4-2)16-20/h5-7,12,15-16,21,23,28H,3-4,8-11,13-14,17-18H2,1-2H3
• InChIKey: NEURCJMYKUUHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0041404
• LogD (pH = 7.4): -0.53344476
• Log P: 1.4753016
• 摩尔折射率: 128.8141 cm^3
• 极化性: 45.73219 Å^3
• 极化表面积: 65.79 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: 0.13
• LOG S: -1.79
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 9