N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 702254
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15N5O3/c22-14(17-7-5-12-9-18-16(24)20-15(12)23)11-3-1-10(2-4-11)13-6-8-19-21-13/h1-4,6,8-9H,5,7H2,(H,17,22)(H,19,21)(H2,18,20,23,24)
• InChIKey: YNFHNHRBYUGKIB-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.012726
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.45138612
• LogD (pH = 7.4): 0.45050055
• Log P: 0.45154846
• 摩尔折射率: 87.0795 cm^3
• 极化性: 33.43099 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: 0.54
• LOG S: -2.03
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 5