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

• ChemBase编号: 650105
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCCn2nccc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCCn1cccn1
• InChI: InChI=1S/C25H32N4O2/c30-24(19-28-15-10-22-7-1-2-8-23(22)18-28)20-31-25-9-3-6-21(16-25)17-26-11-4-13-29-14-5-12-27-29/h1-3,5-9,12,14,16,24,26,30H,4,10-11,13,15,17-20H2
• InChIKey: MZCLLPOTHSHWHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9701176
• LogD (pH = 7.4): -0.19220236
• Log P: 2.8161352
• 摩尔折射率: 135.5308 cm^3
• 极化性: 48.207108 Å^3
• 极化表面积: 62.55 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: 2
• Log P: 3.17
• LOG S: -3.82
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 11