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

• ChemBase编号: 333341
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H14N6O3/c22-13-10(8-17-15(24)18-13)6-7-16-14(23)12-9-21(20-19-12)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,16,23)(H2,17,18,22,24)
• InChIKey: PNNKUFWYDHUZLJ-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]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.0024805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20506825
• LogD (pH = 7.4): 0.20401335
• Log P: 0.20508178
• 摩尔折射率: 84.9746 cm^3
• 极化性: 31.940723 Å^3
• 极化表面积: 118.01 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: 5
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.09
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5