3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 470707
• 分子式: C13H21N7O2
• 平均质量: 307.35154
• 单一同位素质量: 307.17567295
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C13H21N7O2/c1-10-11(8-19(2)18-10)16-13(21)14-5-4-12-17-15-9-20(12)6-7-22-3/h8-9H,4-7H2,1-3H3,(H2,14,16,21)
• InChIKey: KZHHCPNUEHOUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 3-(1,3-dimethylpyrazol-4-yl)-1-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.310099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.207647
• LogD (pH = 7.4): -1.2073076
• Log P: -1.2072519
• 摩尔折射率: 95.7395 cm^3
• 极化性: 30.281738 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.28
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7