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

• ChemBase编号: 760149
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2c(n[nH]c2)CC)cnn(c1=O)C
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O3/c1-3-15-14(10-19-21-15)17(25)18-5-4-13-11-23(6-7-26-13)12-8-16(24)22(2)20-9-12/h8-10,13H,3-7,11H2,1-2H3,(H,18,25)(H,19,21)
• InChIKey: ANNKGZVPVXZBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.672068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4844836
• LogD (pH = 7.4): -0.48455232
• Log P: -0.48431998
• 摩尔折射率: 99.1318 cm^3
• 极化性: 35.989487 Å^3
• 极化表面积: 102.92 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: 2
• Log P: 0.36
• LOG S: -2.13
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6