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

• ChemBase编号: 602273
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: C1(=O)N(c2c(C(=O)NCc3[nH]nc(c3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C16H17N5O3/c1-10-8-11(20-19-10)9-17-15(23)12-4-2-3-5-13(12)21-7-6-14(22)18-16(21)24/h2-5,8H,6-7,9H2,1H3,(H,17,23)(H,19,20)(H,18,22,24)
• InChIKey: HMFYVPUBOAECRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-methyl-2H-pyrazol-3-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.12362
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17841066
• LogD (pH = 7.4): -0.17732446
• Log P: -0.17722845
• 摩尔折射率: 87.1639 cm^3
• 极化性: 32.28157 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.96
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4