3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 852061
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nonc1C)C1N(Cc2cc(C(=O)Nc3nnc(cc3)C)ccc2)CCC1
• Canonical SMILES: Cc1ccc(nn1)NC(=O)c1cccc(c1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C20H22N6O2/c1-13-8-9-18(23-22-13)21-20(27)16-6-3-5-15(11-16)12-26-10-4-7-17(26)19-14(2)24-28-25-19/h3,5-6,8-9,11,17H,4,7,10,12H2,1-2H3,(H,21,23,27)
• InChIKey: JDACVWHGBXVKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.14625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5290982
• LogD (pH = 7.4): 1.6122183
• Log P: 1.6788269
• 摩尔折射率: 109.0844 cm^3
• 极化性: 39.410694 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.45
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5