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

• ChemBase编号: 336375
• 分子式: C10H15N7O2
• 平均质量: 265.2718
• 单一同位素质量: 265.12872276
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1nonc1C)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C10H15N7O2/c1-4-17-6-11-9(13-17)12-10(18)16(3)5-8-7(2)14-19-15-8/h6H,4-5H2,1-3H3,(H,12,13,18)
• InChIKey: LNLWSOYCMDUBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37214273
• LogD (pH = 7.4): -0.3721662
• Log P: -0.37214237
• 摩尔折射率: 81.2157 cm^3
• 极化性: 24.379683 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 0.06
• LOG S: -2.49
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4