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

• ChemBase编号: 742086
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCCc1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C13H17N5O2/c1-3-9-6-11(18(2)17-9)13(20)14-5-4-10-7-12(19)16-8-15-10/h6-8H,3-5H2,1-2H3,(H,14,20)(H,15,16,19)
• InChIKey: SYSWSNHAGDHATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.431179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.596921
• LogD (pH = 7.4): -0.60031796
• Log P: -0.5967537
• 摩尔折射率: 86.8585 cm^3
• 极化性: 27.419252 Å^3

Provided by Chembridge

• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.67