3-hydroxy-S-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido

• ChemBase编号: 527402
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cc[nH]n1)O
• InChI: InChI=1S/C17H22N4O4S/c1-12(22)4-8-19-26(24,25)15-3-2-14-11-21(9-6-13(14)10-15)17(23)16-5-7-18-20-16/h2-3,5,7,10,12,19,22H,4,6,8-9,11H2,1H3,(H,18,20)
• InChIKey: FJSTYSBFOQBYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.903728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.341756
• LogD (pH = 7.4): 0.34050974
• Log P: 0.34177378
• 摩尔折射率: 98.7985 cm^3
• 极化性: 37.700714 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.34
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5