3-(2-methoxyphenyl)-N-{2-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase编号: 561474
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1([nH]nc(c1)C)CN1Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-17-13-22(27-26-17)16-28-12-11-18-7-9-21(14-20(18)15-28)25-24(29)10-8-19-5-3-4-6-23(19)30-2/h3-7,9,13-14H,8,10-12,15-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: OUCARQKGXGUVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-{2-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-{2-[(5-methyl-2H-pyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• 别名: 3-(2-methoxyphenyl)-N-{2-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.173411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.063856
• LogD (pH = 7.4): 3.2938836
• Log P: 3.393507
• 摩尔折射率: 121.3284 cm^3
• 极化性: 45.404835 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.04
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6