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

• ChemBase编号: 343568
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(nccc1)CCN(Cc1ccc(OCC(CN2Cc3c(CC2)cccc3)O)cc1)CC
• Canonical SMILES: CCN(Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O)CCn1cccn1
• InChI: InChI=1S/C26H34N4O2/c1-2-28(16-17-30-14-5-13-27-30)18-22-8-10-26(11-9-22)32-21-25(31)20-29-15-12-23-6-3-4-7-24(23)19-29/h3-11,13-14,25,31H,2,12,15-21H2,1H3
• InChIKey: WYHKCQKADDNZLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1099706
• LogD (pH = 7.4): 1.3783002
• Log P: 3.4960315
• 摩尔折射率: 140.7087 cm^3
• 极化性: 50.05134 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.67
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10