(3S)-N-tert-butyl-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 752269
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)c1cn(nc1)C
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cnn(c1)C)NC(C)(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-18(2,3)20-17(23)16-9-13-7-5-6-8-14(13)11-22(16)26(24,25)15-10-19-21(4)12-15/h5-8,10,12,16H,9,11H2,1-4H3,(H,20,23)/t16-/m0/s1
• InChIKey: IBKYAFPLCQNVND-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(1-methylpyrazol-4-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.610132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3794804
• LogD (pH = 7.4): 1.379483
• Log P: 1.3794831
• 摩尔折射率: 111.1893 cm^3
• 极化性: 39.01306 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3