3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 359363
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NCC1CN(c2cc(=O)n(nc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-4-3-5-16(8-13)25(23,24)19-10-14-6-7-21(12-14)15-9-17(22)20(2)18-11-15/h3-5,8-9,11,14,19H,6-7,10,12H2,1-2H3
• InChIKey: RIVLWMKWEJBWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzenesulfonamide
• 别名: 3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.224209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81291837
• LogD (pH = 7.4): 0.8123497
• Log P: 0.81292593
• 摩尔折射率: 98.2868 cm^3
• 极化性: 37.191124 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.32
• LOG S: -2.97
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4