2-(1H-pyrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]butanamide

• ChemBase编号: 389973
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(C(C(=O)NCCN2Cc3c(CC2)cccc3)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-2-17(22-11-5-9-20-22)18(23)19-10-13-21-12-8-15-6-3-4-7-16(15)14-21/h3-7,9,11,17H,2,8,10,12-14H2,1H3,(H,19,23)
• InChIKey: FZYXEBWYJOBZRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.118777335
• LogD (pH = 7.4): 1.7801564
• Log P: 2.1701155
• 摩尔折射率: 102.7241 cm^3
• 极化性: 35.229298 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.9
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6