N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 375951
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H15N5O3S/c1-8-2-3-12(24-8)10-6-11(20-19-10)14(22)16-5-4-9-7-17-15(23)18-13(9)21/h2-3,6-7H,4-5H2,1H3,(H,16,22)(H,19,20)(H2,17,18,21,23)
• InChIKey: OJUOJPSTLCAKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.954743
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7944048
• LogD (pH = 7.4): 0.7828728
• Log P: 0.7945584
• 摩尔折射率: 88.9032 cm^3
• 极化性: 33.92302 Å^3
• 极化表面积: 115.98 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: 4
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 5