N-(oxolan-3-yl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 515424
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H20N4O4S/c22-17(16-3-6-18-19-16)21-7-4-12-9-15(2-1-13(12)10-21)26(23,24)20-14-5-8-25-11-14/h1-3,6,9,14,20H,4-5,7-8,10-11H2,(H,18,19)
• InChIKey: TYPSZVGJIZMTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(oxolan-3-yl)-2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(1H-pyrazol-3-ylcarbonyl)-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.893197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45654923
• LogD (pH = 7.4): 0.45527378
• Log P: 0.45656738
• 摩尔折射率: 96.8321 cm^3
• 极化性: 37.05699 Å^3
• 极化表面积: 104.39 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: 2
• Log P: -1.25
• LOG S: -2.19
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3