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

• ChemBase编号: 321666
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N8O/c1-4-16-12(2)21-24(13(16)3)9-8-18-17(26)20-14-6-5-7-15(10-14)25-11-19-22-23-25/h5-7,10-11H,4,8-9H2,1-3H3,(H2,18,20,26)
• InChIKey: IBJSCZIUKPIJTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.29987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6544801
• LogD (pH = 7.4): 1.656981
• Log P: 1.6570135
• 摩尔折射率: 113.8051 cm^3
• 极化性: 37.065437 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.62
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6