N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 695645
• 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(CCc2c([nH]nc2C)C)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: CN(C(=O)C(N1CCc2c(C1)cccc2)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O/c1-14-19(15(2)22-21-14)10-11-23(4)20(25)16(3)24-12-9-17-7-5-6-8-18(17)13-24/h5-8,16H,9-13H2,1-4H3,(H,21,22)
• InChIKey: CSTXIPVYTJLXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2469784
• LogD (pH = 7.4): 1.9068468
• Log P: 2.289938
• 摩尔折射率: 102.9006 cm^3
• 极化性: 38.75412 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5