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

• ChemBase编号: 734480
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)15-7-14(20-25-15)17(24)18-8-12-4-5-22(10-12)13-6-16(23)21(3)19-9-13/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,18,24)
• InChIKey: RYVNLHURTGKTEA-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}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3815658
• LogD (pH = 7.4): 0.38156247
• Log P: 0.38156632
• 摩尔折射率: 95.3814 cm^3
• 极化性: 34.473675 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: -0.47
• LOG S: -2.63
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5