2-(1-ethyl-1H-pyrazole-4-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 451833
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3cn(nc3)CC)CCc2cc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H21N5O3S/c1-2-25-14-17(11-22-25)20(26)24-9-7-15-5-6-19(10-16(15)13-24)29(27,28)23-18-4-3-8-21-12-18/h3-6,8,10-12,14,23H,2,7,9,13H2,1H3
• InChIKey: XMUDWVWODYIGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazole-4-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(1-ethylpyrazole-4-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.161396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0793358
• LogD (pH = 7.4): 0.73177093
• Log P: 1.0902607
• 摩尔折射率: 121.1793 cm^3
• 极化性: 41.96071 Å^3
• 极化表面积: 97.19 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: 1.04
• LOG S: -3.09
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4