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

• ChemBase编号: 387110
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(nn(cc1)CC)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O3/c1-3-23-7-5-15(20-23)17(25)18-6-4-14-12-22(8-9-26-14)13-10-16(24)21(2)19-11-13/h5,7,10-11,14H,3-4,6,8-9,12H2,1-2H3,(H,18,25)
• InChIKey: IFFVQULFZPXFDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.179414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44989377
• LogD (pH = 7.4): -0.44989175
• Log P: -0.44989166
• 摩尔折射率: 109.506 cm^3
• 极化性: 35.992836 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.4
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6