1-[2-({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: 722238
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1n(cc(c1)CCN(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C26H34N4O2/c1-28(13-11-21-15-27-29(2)16-21)17-24-9-5-6-10-26(24)32-20-25(31)19-30-14-12-22-7-3-4-8-23(22)18-30/h3-10,15-16,25,31H,11-14,17-20H2,1-2H3
• InChIKey: NICZQQRMYXZQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0963616
• LogD (pH = 7.4): 1.4310014
• Log P: 3.350637
• 摩尔折射率: 141.2387 cm^3
• 极化性: 49.971466 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: -3.74
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10