1-[2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 423816
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C27H36N4O2/c1-4-31-21(3)26(20(2)29-31)16-28-15-23-10-7-8-12-27(23)33-19-25(32)18-30-14-13-22-9-5-6-11-24(22)17-30/h5-12,25,28,32H,4,13-19H2,1-3H3
• InChIKey: UCDDAZQQPPCDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]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-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7361091
• LogD (pH = 7.4): 1.7715739
• Log P: 3.3666673
• 摩尔折射率: 145.6788 cm^3
• 极化性: 51.729973 Å^3
• 极化表面积: 62.55 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: 2
• Log P: 2.81
• LOG S: -4.49
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9