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

• ChemBase编号: 862080
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1ncn(n1)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C12H19N7O/c1-8-5-10(3)19(16-8)6-9(2)14-12(20)15-11-13-7-18(4)17-11/h5,7,9H,6H2,1-4H3,(H2,14,15,17,20)
• InChIKey: AHVVNWGMLMRBSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.676629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49533832
• LogD (pH = 7.4): 0.49824136
• Log P: 0.4983006
• 摩尔折射率: 99.6703 cm^3
• 极化性: 27.714947 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 0.88
• LOG S: -1.97
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4