1-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 688000
• 分子式: C12H19N7O2S
• 平均质量: 325.38996
• 单一同位素质量: 325.13209388
• SMILES: s1c(nnc1C(CCC)C)NC(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CC(c1nnc(s1)NC(=O)NCCc1n[nH]c(=O)[nH]1)CCC
• InChI: InChI=1S/C12H19N7O2S/c1-3-4-7(2)9-17-19-12(22-9)15-10(20)13-6-5-8-14-11(21)18-16-8/h7H,3-6H2,1-2H3,(H2,13,15,19,20)(H2,14,16,18,21)
• InChIKey: OYJQZQGXAFWPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.547726
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1942296
• LogD (pH = 7.4): 1.167006
• Log P: 1.1945903
• 摩尔折射率: 83.4489 cm^3
• 极化性: 30.457512 Å^3
• 极化表面积: 120.4 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: 4
• Log P: 1.48
• LOG S: -2.83
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 7