1-{2-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 841492
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nc(n1)CC(C)C)CCn1c(=O)[nH]c(=O)cc1)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)c1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-16-20-17(7-9-23-10-8-18(25)21-19(23)26)24(22-16)15-6-4-5-14(3)12-15/h4-6,8,10,12-13H,7,9,11H2,1-3H3,(H,21,25,26)
• InChIKey: CGYKFOAJZZAGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.476449
• LogD (pH = 7.4): 3.4746325
• Log P: 3.4764993
• 摩尔折射率: 100.4829 cm^3
• 极化性: 38.070568 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.87
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6