N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 715480
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(C(=O)N(CCCc2cn(nc2)C)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-16(24-12-10-18-8-4-5-9-19(18)15-24)20(25)22(2)11-6-7-17-13-21-23(3)14-17/h4-5,8-9,13-14,16H,6-7,10-12,15H2,1-3H3
• InChIKey: XDEGGMKWBNRZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46154884
• LogD (pH = 7.4): 2.1283283
• Log P: 2.5272512
• 摩尔折射率: 112.9764 cm^3
• 极化性: 38.833515 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6