1-{2-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 440025
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: CCCCn1nc(nc1c1ccccc1N1CCC(=O)NC1=O)C1COCC1
• InChI: InChI=1S/C20H25N5O3/c1-2-3-10-25-19(22-18(23-25)14-9-12-28-13-14)15-6-4-5-7-16(15)24-11-8-17(26)21-20(24)27/h4-7,14H,2-3,8-13H2,1H3,(H,21,26,27)
• InChIKey: BILDXEOWFIRYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[2-butyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-{2-[1-butyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.124282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3457942
• LogD (pH = 7.4): 2.3457406
• Log P: 2.345822
• 摩尔折射率: 126.0926 cm^3
• 极化性: 40.124767 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: 0.46
• LOG S: -2.39
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6