N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 859954
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H17N5O3/c1-8-6-19(14(22)16-13(8)21)7-12(20)15-5-11-9-3-2-4-10(9)17-18-11/h6H,2-5,7H2,1H3,(H,15,20)(H,17,18)(H,16,21,22)
• InChIKey: AQMRYHIFYMOXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001226
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45956558
• LogD (pH = 7.4): -0.4605149
• Log P: -0.4594395
• 摩尔折射率: 78.7171 cm^3
• 极化性: 29.273977 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.33
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4