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

• ChemBase编号: 782461
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c(n1)c1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H22N6O2/c1-25-18(27)9-16(11-23-25)26-8-7-14(13-26)10-22-20(28)17-12-21-19(24-17)15-5-3-2-4-6-15/h2-6,9,11-12,14H,7-8,10,13H2,1H3,(H,21,24)(H,22,28)
• InChIKey: MFJCEAKURLTWLZ-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}-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.261519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8344503
• LogD (pH = 7.4): 0.83053184
• Log P: 0.8362646
• 摩尔折射率: 117.8505 cm^3
• 极化性: 40.047234 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: 1.81
• LOG S: -3.5
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5