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

• ChemBase编号: 339099
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)C(C)C)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C13H21N7O/c1-9(2)20-8-11(6-14-20)7-18(4)13(21)16-12-15-10(3)19(5)17-12/h6,8-9H,7H2,1-5H3,(H,16,17,21)
• InChIKey: NQVMGOUISCYKBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79359907
• LogD (pH = 7.4): 0.793646
• Log P: 0.7936701
• 摩尔折射率: 104.5387 cm^3
• 极化性: 29.540546 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