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

• ChemBase编号: 447674
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-13(2)16-8-14(20-26-16)11-21(3)18(25)12-23-17(24)9-15(10-19-23)22-6-4-5-7-22/h8-10,13H,4-7,11-12H2,1-3H3
• InChIKey: JQDRZIPTNLNCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586987
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38406265
• LogD (pH = 7.4): 0.38406363
• Log P: 0.38406366
• 摩尔折射率: 99.4707 cm^3
• 极化性: 36.499153 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 6