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

• ChemBase编号: 339047
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O3/c1-4-13-9-16(22(2)21-13)18(26)19-6-5-15-12-24(7-8-27-15)14-10-17(25)23(3)20-11-14/h9-11,15H,4-8,12H2,1-3H3,(H,19,26)
• InChIKey: UULMDBRGGVZICD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44074178
• LogD (pH = 7.4): -0.4406441
• Log P: -0.4406428
• 摩尔折射率: 114.2253 cm^3
• 极化性: 37.74322 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: 0.33
• LOG S: -3.52
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6