1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 669081
• 分子式: C9H12N6O2S
• 平均质量: 268.29558
• 单一同位素质量: 268.07424465
• SMILES: n1c(onc1CNC(=O)Nc1scnn1)C(C)C
• Canonical SMILES: O=C(Nc1nncs1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C9H12N6O2S/c1-5(2)7-12-6(15-17-7)3-10-8(16)13-9-14-11-4-18-9/h4-5H,3H2,1-2H3,(H2,10,13,14,16)
• InChIKey: DANOQHYXSJCBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N'-1,3,4-thiadiazol-2-ylurea

理论计算性质

JChem

• Acid pKa: 10.236396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8656472
• LogD (pH = 7.4): 0.8650446
• Log P: 0.8656551
• 摩尔折射率: 67.6804 cm^3
• 极化性: 23.675741 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.67
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4