N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 612425
• 分子式: C14H19N7O3
• 平均质量: 333.34576
• 单一同位素质量: 333.1549375
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2[nH]nnc2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cnn[nH]1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19N7O3/c1-20-13(22)6-10(7-17-20)21-4-5-24-11(9-21)2-3-15-14(23)12-8-16-19-18-12/h6-8,11H,2-5,9H2,1H3,(H,15,23)(H,16,18,19)
• InChIKey: MUVYHIJGJZAROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1622887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8603115
• LogD (pH = 7.4): -2.8861449
• Log P: -1.7771007
• 摩尔折射率: 88.1479 cm^3
• 极化性: 31.591288 Å^3
• 极化表面积: 115.81 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: -1.14
• LOG S: -1.97
• 极化表面积: 118.03 Å^2
• 可自由旋转的化学键: 5