N-propyl-7-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 502354
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)NCCC)CCc2cc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-2-8-20-18(23)22-10-7-14-5-6-17(11-15(14)13-22)26(24,25)21-16-4-3-9-19-12-16/h3-6,9,11-12,21H,2,7-8,10,13H2,1H3,(H,20,23)
• InChIKey: NHKULAGJTOAXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-7-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-propyl-7-[(pyridin-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-propyl-7-[(pyridin-3-ylamino)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1613817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2099668
• LogD (pH = 7.4): 0.862383
• Log P: 1.2208792
• 摩尔折射率: 99.7028 cm^3
• 极化性: 38.813843 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4