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

• ChemBase编号: 334686
• 分子式: C9H13N7O2
• 平均质量: 251.24522
• 单一同位素质量: 251.11307269
• SMILES: c1(ncn(n1)C)NC(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)Nc1ncn(n1)C
• InChI: InChI=1S/C9H13N7O2/c1-6-7(14-18-13-6)4-15(2)9(17)11-8-10-5-16(3)12-8/h5H,4H2,1-3H3,(H,11,12,17)
• InChIKey: APAGSVQDUWSHJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.639445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7289507
• LogD (pH = 7.4): -0.7289741
• Log P: -0.7289503
• 摩尔折射率: 76.4671 cm^3
• 极化性: 22.566647 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.94
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3