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

• ChemBase编号: 672981
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(NCC1CN(c2cc(=O)n(nc2)C)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)CC
• InChI: InChI=1S/C14H25N5O3S/c1-4-19(5-2)23(21,22)16-9-12-6-7-18(11-12)13-8-14(20)17(3)15-10-13/h8,10,12,16H,4-7,9,11H2,1-3H3
• InChIKey: HHEVEPZZRDBPLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.071966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1101104
• LogD (pH = 7.4): -1.1101898
• Log P: -1.1101079
• 摩尔折射率: 91.1619 cm^3
• 极化性: 34.794785 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.47
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5