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

• ChemBase编号: 619633
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C13H21N7O/c1-5-11-15-12(18-19(11)4)16-13(21)14-6-7-20-10(3)8-9(2)17-20/h8H,5-7H2,1-4H3,(H2,14,16,18,21)
• InChIKey: DZDGAHGFJUNFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.688618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90234625
• LogD (pH = 7.4): 0.9052673
• Log P: 0.9053261
• 摩尔折射率: 104.3191 cm^3
• 极化性: 29.468504 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.49
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5