1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 487509
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: C1(=O)N(c2c(c3nc(n[nH]3)C3CC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O2/c21-12-7-8-20(15(22)16-12)11-4-2-1-3-10(11)14-17-13(18-19-14)9-5-6-9/h1-4,9H,5-8H2,(H,16,21,22)(H,17,18,19)
• InChIKey: PKKGXFLQHXTEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)phenyl]-1,3-diazinane-2,4-dione
• 别名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 7.834361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7302508
• LogD (pH = 7.4): 1.6006624
• Log P: 1.7322476
• 摩尔折射率: 90.4065 cm^3
• 极化性: 30.309235 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.78
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3