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

• ChemBase编号: 616662
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1n(cc(c1)CCN(Cc1ccc(OCC(CN2Cc3c(CC2)cccc3)O)cc1)C)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C26H34N4O2/c1-28(13-11-22-15-27-29(2)17-22)16-21-7-9-26(10-8-21)32-20-25(31)19-30-14-12-23-5-3-4-6-24(23)18-30/h3-10,15,17,25,31H,11-14,16,18-20H2,1-2H3
• InChIKey: DZMKEHOAQJFFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4985476
• LogD (pH = 7.4): 0.8218376
• Log P: 3.350637
• 摩尔折射率: 141.2387 cm^3
• 极化性: 49.97122 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.76
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10