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

• ChemBase编号: 714185
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: c1c(N2CC(CNC(=O)CCCS(=O)(=O)N)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H23N5O4S/c1-18-14(21)7-12(9-17-18)19-5-4-11(10-19)8-16-13(20)3-2-6-24(15,22)23/h7,9,11H,2-6,8,10H2,1H3,(H,16,20)(H2,15,22,23)
• InChIKey: RIWMSMCDMKRFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-sulfamoylbutanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.700872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4661195
• LogD (pH = 7.4): -2.466137
• Log P: -2.4661176
• 摩尔折射率: 90.5816 cm^3
• 极化性: 34.555458 Å^3
• 极化表面积: 125.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.56
• LOG S: -0.93
• 极化表面积: 127.39 Å^2
• 可自由旋转的化学键: 7