N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 424974
• 分子式: C14H18ClN5O3
• 平均质量: 339.77742
• 单一同位素质量: 339.10981714
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H18ClN5O3/c1-8-6-19(14(23)17-13(8)22)7-11(21)16-4-5-20-10(3)12(15)9(2)18-20/h6H,4-5,7H2,1-3H3,(H,16,21)(H,17,22,23)
• InChIKey: UGGKVKUIOAETAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17733738
• LogD (pH = 7.4): -0.17787093
• Log P: -0.17679058
• 摩尔折射率: 95.565 cm^3
• 极化性: 31.953741 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5