3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea

• ChemBase编号: 863941
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N6O3/c1-9-6-18-21(11-4-2-3-5-11)12(9)19-14(23)16-7-10-8-17-15(24)20-13(10)22/h6,8,11H,2-5,7H2,1H3,(H2,16,19,23)(H2,17,20,22,24)
• InChIKey: KWXHZKWULHRSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.668486
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.26434508
• LogD (pH = 7.4): 0.2621183
• Log P: 0.26442644
• 摩尔折射率: 97.9453 cm^3
• 极化性: 32.25251 Å^3
• 极化表面积: 117.15 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: 4
• Log P: 1.33
• LOG S: -2.76
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 4