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

• ChemBase编号: 568275
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCc2c[nH]nc2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCc1c[nH]nc1
• InChI: InChI=1S/C24H30N4O2/c29-23(17-28-12-10-20-5-1-2-7-22(20)16-28)18-30-24-8-4-3-6-21(24)15-25-11-9-19-13-26-27-14-19/h1-8,13-14,23,25,29H,9-12,15-18H2,(H,26,27)
• InChIKey: PRVLVJPUGRCWOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062981
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8343248
• LogD (pH = 7.4): 0.31034905
• Log P: 2.8439128
• 摩尔折射率: 120.728 cm^3
• 极化性: 46.365223 Å^3
• 极化表面积: 73.41 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: 5
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.11
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10