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

• ChemBase编号: 638547
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1)c1cc[nH]n1
• InChI: InChI=1S/C18H17N5O3S/c24-18(17-5-8-20-21-17)23-9-6-13-10-16(4-3-14(13)12-23)27(25,26)22-15-2-1-7-19-11-15/h1-5,7-8,10-11,22H,6,9,12H2,(H,20,21)
• InChIKey: PKHCOWGWTQNHBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1683455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9848452
• LogD (pH = 7.4): 0.63999873
• Log P: 0.99562705
• 摩尔折射率: 100.8427 cm^3
• 极化性: 38.37593 Å^3
• 极化表面积: 108.05 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: 0.04
• LOG S: -3.34
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3