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

• ChemBase编号: 329782
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1n(c(cc1CNCc1ccc(OCC(CN2Cc3c(CC2)cccc3)O)cc1)C)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CNCc1nn(c(c1)C)C
• InChI: InChI=1S/C25H32N4O2/c1-19-13-23(27-28(19)2)15-26-14-20-7-9-25(10-8-20)31-18-24(30)17-29-12-11-21-5-3-4-6-22(21)16-29/h3-10,13,24,26,30H,11-12,14-18H2,1-2H3
• InChIKey: BTSPQHBZMKORFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8047663
• LogD (pH = 7.4): 1.6556034
• Log P: 2.959961
• 摩尔折射率: 135.8165 cm^3
• 极化性: 48.123703 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -4.31
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9