2-(1-methyl-1H-pyrazole-4-carbonyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 680349
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3cn(nc3)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H22N4O4S/c1-14-3-5-18(28-14)11-22-29(26,27)19-6-4-15-7-8-24(13-16(15)9-19)20(25)17-10-21-23(2)12-17/h3-6,9-10,12,22H,7-8,11,13H2,1-2H3
• InChIKey: ZJTGZIHHPCJBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazole-4-carbonyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.094367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2774243
• LogD (pH = 7.4): 1.2766708
• Log P: 1.2774478
• 摩尔折射率: 120.9632 cm^3
• 极化性: 41.522778 Å^3
• 极化表面积: 97.44 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: 0.84
• LOG S: -2.94
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 4