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

• ChemBase编号: 368693
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: n1(nccc1)CCN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O)CCn1cccn1
• InChI: InChI=1S/C23H37N5O2/c1-3-25-11-13-27(14-12-25)19-22(29)20-30-23-8-5-7-21(17-23)18-26(4-2)15-16-28-10-6-9-24-28/h5-10,17,22,29H,3-4,11-16,18-20H2,1-2H3
• InChIKey: WBMQGTNDGWFNRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7434618
• LogD (pH = 7.4): -0.23556654
• Log P: 1.9355973
• 摩尔折射率: 133.5852 cm^3
• 极化性: 47.579426 Å^3
• 极化表面积: 57.0 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.28
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 10