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

• ChemBase编号: 699964
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1(cc([nH]n1)N)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H21N7O3/c1-21-14(23)6-10(8-18-21)22-4-5-25-11(9-22)2-3-17-15(24)12-7-13(16)20-19-12/h6-8,11H,2-5,9H2,1H3,(H,17,24)(H3,16,19,20)
• InChIKey: JSZZKSWQKJMLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-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: 9.792041
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6701018
• LogD (pH = 7.4): -1.6717259
• Log P: -1.6700106
• 摩尔折射率: 93.4951 cm^3
• 极化性: 33.574192 Å^3
• 极化表面积: 128.94 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: -1.89
• LOG S: -1.43
• 极化表面积: 131.16 Å^2
• 可自由旋转的化学键: 5