3-(3-methyl-1-propyl-1H-pyrazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 640911
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: Cc1cc(n(n1)CCC)NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C14H23N5O3/c1-3-6-19-12(10-11(2)17-19)16-13(20)15-5-8-18-7-4-9-22-14(18)21/h10H,3-9H2,1-2H3,(H2,15,16,20)
• InChIKey: LQRRQGDIUZJMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1-propyl-1H-pyrazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-(5-methyl-2-propylpyrazol-3-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.324587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3816603
• LogD (pH = 7.4): 0.38219577
• Log P: 0.3822031
• 摩尔折射率: 93.3255 cm^3
• 极化性: 30.830338 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.6
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6