1-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 600290
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(sc(nn1)CCCCC)NC(=O)NCC(c1n(ccn1)C)O
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C14H22N6O2S/c1-3-4-5-6-11-18-19-14(23-11)17-13(22)16-9-10(21)12-15-7-8-20(12)2/h7-8,10,21H,3-6,9H2,1-2H3,(H2,16,17,19,22)
• InChIKey: ZMUHOZPXURJEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-N'-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.339975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.79088575
• LogD (pH = 7.4): 1.134297
• Log P: 1.1423893
• 摩尔折射率: 89.9982 cm^3
• 极化性: 33.13772 Å^3
• 极化表面积: 104.96 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: 3
• Log P: 1.1
• LOG S: -2.6
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 8