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

• ChemBase编号: 604590
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1c(N2CC(CNC(=O)c3c4nc([nH]c4ccc3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-22-16-5-3-4-15(18(16)23-12)19(27)20-9-13-6-7-25(11-13)14-8-17(26)24(2)21-10-14/h3-5,8,10,13H,6-7,9,11H2,1-2H3,(H,20,27)(H,22,23)
• InChIKey: TZJRQNCCVMFBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-1,3-benzodiazole-4-carboxamide
• 别名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.534177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24554628
• LogD (pH = 7.4): -0.049828354
• Log P: -0.046563026
• 摩尔折射率: 103.5173 cm^3
• 极化性: 39.039696 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: 1.03
• LOG S: -2.75
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4