1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-methylurea

• ChemBase编号: 676533
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C17H28N6O/c1-8-13-11(2)21-23(7)15(13)18-16(24)22(6)10-12-9-14(20-19-12)17(3,4)5/h9H,8,10H2,1-7H3,(H,18,24)(H,19,20)
• InChIKey: HYNNQZKNRZLXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.66296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8097897
• LogD (pH = 7.4): 2.8108253
• Log P: 2.810839
• 摩尔折射率: 108.2529 cm^3
• 极化性: 35.819416 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.84
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5