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

• ChemBase编号: 678921
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(n(nc1Cc1ccc(cc1)OC)CC)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H21N5O3/c1-3-23-16(8-10-22-11-9-17(24)20-18(22)25)19-15(21-23)12-13-4-6-14(26-2)7-5-13/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,24,25)
• InChIKey: YETQKPFCYRUUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-ethyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-ethyl-3-(4-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.90772
• LogD (pH = 7.4): 1.9059268
• Log P: 1.9077938
• 摩尔折射率: 108.1406 cm^3
• 极化性: 36.26536 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.44
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 7