5-[3-({[ethyl(methyl)sulfamoyl]amino}methyl)pyrrolidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 679104
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(NCC1CN(c2cc(=O)n(nc2)C)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C13H23N5O3S/c1-4-16(2)22(20,21)15-8-11-5-6-18(10-11)12-7-13(19)17(3)14-9-12/h7,9,11,15H,4-6,8,10H2,1-3H3
• InChIKey: SHXWCDMVPCWGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-({[ethyl(methyl)sulfamoyl]amino}methyl)pyrrolidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-({[ethyl(methyl)sulfamoyl]amino}methyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
• 别名: N-ethyl-N-methyl-N'-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.24744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4669182
• LogD (pH = 7.4): -1.4669706
• Log P: -1.4669158
• 摩尔折射率: 86.4133 cm^3
• 极化性: 32.965164 Å^3
• 极化表面积: 85.32 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: -1.17
• LOG S: -1.91
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4