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

• ChemBase编号: 769027
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: c1(nnn(c1)C)NC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H19N7O/c1-8-10(9(2)16-15-8)5-4-6-13-12(20)14-11-7-19(3)18-17-11/h7H,4-6H2,1-3H3,(H,15,16)(H2,13,14,20)
• InChIKey: WORWHBALVLYADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.926867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8319003
• LogD (pH = 7.4): 0.83518076
• Log P: 0.83534694
• 摩尔折射率: 89.4655 cm^3
• 极化性: 27.718412 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 0.15
• LOG S: -2.66
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5