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

• ChemBase编号: 611949
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1c(N2CC(CNC(=O)c3nc(c[nH]3)C)CC2)cnn(c1=O)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O2/c1-10-6-16-14(19-10)15(23)17-7-11-3-4-21(9-11)12-5-13(22)20(2)18-8-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,19)(H,17,23)
• InChIKey: ABGUZAPXZSCACU-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-2-carboxamide
• IUPAC传统名: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0673456
• LogD (pH = 7.4): -1.0655202
• Log P: -1.0654409
• 摩尔折射率: 87.1896 cm^3
• 极化性: 31.612053 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: -0.71
• LOG S: -2.21
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4