N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 525707
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2/c1-3-4-10-8-11(19-18-10)14(21)15-6-5-12-16-9(2)7-13(20)17-12/h7-8H,3-6H2,1-2H3,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: ONSGMJCRKVWLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.13945
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17932527
• LogD (pH = 7.4): 0.17243114
• Log P: 0.1795525
• 摩尔折射率: 80.7265 cm^3
• 极化性: 29.326935 Å^3
• 极化表面积: 99.24 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: 3
• Log P: -0.14
• LOG S: -2.5
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6