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

• ChemBase编号: 644807
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H13N5O2/c17-9-4-6-16(11(18)13-9)5-3-8-12-10(15-14-8)7-1-2-7/h4,6-7H,1-3,5H2,(H,12,14,15)(H,13,17,18)
• InChIKey: AZJYSQGFBHHQRW-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)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.6234455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62718445
• LogD (pH = 7.4): 0.6029641
• Log P: 0.6275867
• 摩尔折射率: 64.3901 cm^3
• 极化性: 23.571411 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -1.61
• LOG S: -0.94
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 4