1-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 454471
• 分子式: C9H12N6O2
• 平均质量: 236.23058
• 单一同位素质量: 236.10217365
• SMILES: c1(NC(=O)N(Cc2onc(c2)C)C)nc[nH]n1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)Nc1n[nH]cn1
• InChI: InChI=1S/C9H12N6O2/c1-6-3-7(17-14-6)4-15(2)9(16)12-8-10-5-11-13-8/h3,5H,4H2,1-2H3,(H2,10,11,12,13,16)
• InChIKey: OXGWWSGUQVUPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-3-yl)urea
• 别名: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-N'-1H-1,2,4-triazol-3-ylurea

理论计算性质

JChem

• Acid pKa: 8.834215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23859856
• LogD (pH = 7.4): -0.25376493
• Log P: -0.23839703
• 摩尔折射率: 62.7222 cm^3
• 极化性: 21.620464 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.9
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3