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

• ChemBase编号: 704249
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(onc(c1)CC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1noc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-12-6-14(24-19-12)16(23)17-8-11-4-5-21(10-11)13-7-15(22)20(2)18-9-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,23)
• InChIKey: ITPVIASAZWCEKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.460686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33943507
• LogD (pH = 7.4): -0.33946687
• Log P: -0.3394334
• 摩尔折射率: 90.704 cm^3
• 极化性: 32.64373 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: 0.35
• LOG S: -3.22
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5