2-(pyridazine-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 831669
• 分子式: C19H18N4O3S2
• 平均质量: 414.50122
• 单一同位素质量: 414.08203246
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3nnccc3)CCc2cc1)NCc1sccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C19H18N4O3S2/c24-19(18-4-1-8-20-22-18)23-9-7-14-5-6-17(11-15(14)13-23)28(25,26)21-12-16-3-2-10-27-16/h1-6,8,10-11,21H,7,9,12-13H2
• InChIKey: IIANKKJBKDTPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridazine-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(pyridazine-3-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(pyridazin-3-ylcarbonyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.098282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6910579
• LogD (pH = 7.4): 1.6902993
• Log P: 1.6910691
• 摩尔折射率: 108.7435 cm^3
• 极化性: 41.190674 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.63
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4