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

• ChemBase编号: 766435
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(C(=O)NCC2CN(c3cc(=O)n(nc3)C)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O2/c1-10-14(18-9-17-10)15(23)16-6-11-3-4-21(8-11)12-5-13(22)20(2)19-7-12/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,16,23)(H,17,18)
• InChIKey: QIEBLMFMPXKRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.965202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6590549
• LogD (pH = 7.4): -1.5251706
• Log P: -1.5229846
• 摩尔折射率: 87.5899 cm^3
• 极化性: 31.608109 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.26
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4