3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 562240
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H20N4O3/c1-21-16(23)6-5-15(20-21)18(25)22-8-7-13(11-22)9-12-3-2-4-14(10-12)17(19)24/h2-6,10,13H,7-9,11H2,1H3,(H2,19,24)
• InChIKey: VULOXGOPOSOMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7265646
• LogD (pH = 7.4): 0.72656536
• Log P: 0.72656536
• 摩尔折射率: 94.5316 cm^3
• 极化性: 34.896103 Å^3
• 极化表面积: 96.07 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: 1
• Log P: -0.85
• LOG S: -2.27
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4