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

• ChemBase编号: 646238
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1c(N2CC(CNC(=O)c3cc(c4ncc[nH]4)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H22N6O2/c1-25-18(27)10-17(12-24-25)26-8-5-14(13-26)11-23-20(28)16-4-2-3-15(9-16)19-21-6-7-22-19/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,21,22)(H,23,28)
• InChIKey: YZRFTDQJRGMYSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21398337
• LogD (pH = 7.4): 0.42190063
• Log P: 0.4504143
• 摩尔折射率: 118.2225 cm^3
• 极化性: 40.036827 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5