2-(5-methyl-1H-pyrazol-1-yl)-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

• ChemBase编号: 472569
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)Cn3nccc3C)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)Cn1nccc1C
• InChI: InChI=1S/C19H24N4O4S/c1-15-4-6-20-23(15)14-19(24)21-7-5-16-12-18(3-2-17(16)13-21)28(25,26)22-8-10-27-11-9-22/h2-4,6,12H,5,7-11,13-14H2,1H3
• InChIKey: BBAKTDKSSIMVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: 2-[(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(morpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31798136
• LogD (pH = 7.4): 0.31830004
• Log P: 0.3183041
• 摩尔折射率: 116.7593 cm^3
• 极化性: 40.83948 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.06
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3