3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea

• ChemBase编号: 840048
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: N1=C(CCC(=O)N1CCNC(=O)Nc1[nH]c(nn1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)C)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C16H19N7O2/c1-11-18-15(21-20-11)19-16(25)17-9-10-23-14(24)8-7-13(22-23)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H3,17,18,19,20,21,25)
• InChIKey: SJHBPYGMCLDWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]urea
• 别名: N-(5-methyl-4H-1,2,4-triazol-3-yl)-N'-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.803658
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11668129
• LogD (pH = 7.4): -0.13108449
• Log P: -0.11605517
• 摩尔折射率: 94.1405 cm^3
• 极化性: 34.11231 Å^3
• 极化表面积: 115.37 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: 3
• Log P: 0.91
• LOG S: -2.46
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5