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

• ChemBase编号: 492248
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(ncc1)CCC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCn1nccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-7-23-15(4-6-19-23)17(25)18-10-13-5-8-22(12-13)14-9-16(24)21(2)20-11-14/h4,6,9,11,13H,3,5,7-8,10,12H2,1-2H3,(H,18,25)
• InChIKey: CWDDRROEGVBFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-propylpyrazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22870956
• LogD (pH = 7.4): -0.22869463
• Log P: -0.22869441
• 摩尔折射率: 108.2196 cm^3
• 极化性: 35.260277 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6