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

• ChemBase编号: 476568
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)c1n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O4/c23-15-11(9-19-17(25)20-15)6-7-18-16(24)14-8-12(21-22-14)10-26-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2,(H,18,24)(H,21,22)(H2,19,20,23,25)
• InChIKey: HZMUGRVGXYQVQV-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]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.062408
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.29100856
• LogD (pH = 7.4): 0.28197575
• Log P: 0.29112607
• 摩尔折射率: 92.8966 cm^3
• 极化性: 34.6798 Å^3
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 132.73 Å^2
• 可自由旋转的化学键: 7