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

• ChemBase编号: 684020
• 分子式: C16H27N7O
• 平均质量: 333.43188
• 单一同位素质量: 333.22770852
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H27N7O/c1-11-18-12(2)23(20-11)9-7-8-17-15(24)19-14-10-13(16(3,4)5)21-22(14)6/h10H,7-9H2,1-6H3,(H2,17,19,24)
• InChIKey: XRLJSHQPXMSIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8488933
• LogD (pH = 7.4): 1.8501104
• Log P: 1.8501264
• 摩尔折射率: 117.042 cm^3
• 极化性: 34.960644 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6