3-(1-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 619446
• 分子式: C15H22N8O3
• 平均质量: 362.38698
• 单一同位素质量: 362.1814866
• SMILES: c1(ncn(n1)C)NC(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(Nc1ncn(n1)C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O3/c1-21-10-17-14(20-21)19-15(25)16-4-3-12-9-23(5-6-26-12)11-7-13(24)22(2)18-8-11/h7-8,10,12H,3-6,9H2,1-2H3,(H2,16,19,20,25)
• InChIKey: GARZOIPQYJWCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68499
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1467603
• LogD (pH = 7.4): -1.1467805
• Log P: -1.146759
• 摩尔折射率: 108.7108 cm^3
• 极化性: 34.684944 Å^3
• 极化表面积: 116.98 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: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.87
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5