1-{2-[1-(2-hydroxybutyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 667577
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1(c(nc(n1)Cc1sccc1)CCn1c(=O)[nH]c(=O)cc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1CCn1ccc(=O)[nH]c1=O)Cc1cccs1)O
• InChI: InChI=1S/C17H21N5O3S/c1-2-12(23)11-22-15(5-7-21-8-6-16(24)19-17(21)25)18-14(20-22)10-13-4-3-9-26-13/h3-4,6,8-9,12,23H,2,5,7,10-11H2,1H3,(H,19,24,25)
• InChIKey: PGQSZDQRHVNRHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8768821
• LogD (pH = 7.4): 1.8750829
• Log P: 1.8769498
• 摩尔折射率: 109.0538 cm^3
• 极化性: 36.769024 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.45
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 8