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

• ChemBase编号: 768187
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C13H21N7O/c1-9(2)20-10(3)15-12(17-20)16-13(21)18(4)7-11-6-14-19(5)8-11/h6,8-9H,7H2,1-5H3,(H,16,17,21)
• InChIKey: UPSYNKUVLTZUTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7935892
• LogD (pH = 7.4): 0.7936458
• Log P: 0.7936701
• 摩尔折射率: 104.5387 cm^3
• 极化性: 29.54061 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.76
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4