5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 835773
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1c(N2CC(CNC(=O)c3c(onc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1oncc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-14-13(9-19-24-14)16(23)17-7-11-4-5-21(10-11)12-6-15(22)20(2)18-8-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,17,23)
• InChIKey: NSZGINXXCOFRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.20784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36925766
• LogD (pH = 7.4): -0.36925742
• Log P: -0.36925682
• 摩尔折射率: 91.2818 cm^3
• 极化性: 32.642704 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.41
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5