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

• ChemBase编号: 395436
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1c(cc([nH]1)C)CN(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C25H32N4O2/c1-19-13-23(27-26-19)16-28(2)14-22-9-5-6-10-25(22)31-18-24(30)17-29-12-11-20-7-3-4-8-21(20)15-29/h3-10,13,24,30H,11-12,14-18H2,1-2H3,(H,26,27)
• InChIKey: NBVPTPNADSEPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.3

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.934807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3237892
• LogD (pH = 7.4): 2.363603
• Log P: 3.219333
• 摩尔折射率: 125.8952 cm^3
• 极化性: 48.205963 Å^3
• 极化表面积: 64.62 Å^2