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

• ChemBase编号: 630474
• 分子式: C15H19ClN6O3
• 平均质量: 366.80276
• 单一同位素质量: 366.12071618
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(c1n[nH]cc1Cl)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H19ClN6O3/c1-21-13(23)6-10(7-19-21)22-4-5-25-11(9-22)2-3-17-15(24)14-12(16)8-18-20-14/h6-8,11H,2-5,9H2,1H3,(H,17,24)(H,18,20)
• InChIKey: ADHKBUUXRKVMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-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: 9.240752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32641032
• LogD (pH = 7.4): -0.332502
• Log P: -0.326331
• 摩尔折射率: 94.3462 cm^3
• 极化性: 34.39718 Å^3
• 极化表面积: 102.92 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: 2
• Log P: -1.06
• LOG S: -2.28
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5