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

• ChemBase编号: 618221
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(nc1CCn1c(=O)[nH]c(=O)cc1)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCn1ccc(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-12(2)17-19-15(8-10-22-11-9-16(24)20-18(22)25)23(21-17)13-6-4-5-7-14(13)26-3/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,24,25)
• InChIKey: TWHUTZUSKJPQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-isopropyl-1-(2-methoxyphenyl)-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): 2.5890539
• LogD (pH = 7.4): 2.587233
• Log P: 2.5890996
• 摩尔折射率: 97.3298 cm^3
• 极化性: 37.00542 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6