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

• ChemBase编号: 662638
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NC(Cn2nc(cc2C)C)C)ccc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C17H22N8O/c1-11-8-13(3)25(21-11)10-12(2)18-17(26)19-15-7-5-6-14(9-15)16-20-23-24(4)22-16/h5-9,12H,10H2,1-4H3,(H2,18,19,26)
• InChIKey: BPWZRKUWZNMIGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3856509
• LogD (pH = 7.4): 2.3885744
• Log P: 2.3886123
• 摩尔折射率: 134.225 cm^3
• 极化性: 37.064106 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5