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

• ChemBase编号: 780780
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nonc1C)C1N(Cc2cc(C(=O)Nc3nnn(c3)C)ccc2)CCC1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1cccc(c1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H21N7O2/c1-12-17(22-27-21-12)15-7-4-8-25(15)10-13-5-3-6-14(9-13)18(26)19-16-11-24(2)23-20-16/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3,(H,19,26)
• InChIKey: IKXSJAUVNYZNED-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-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: 3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.964152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6424917
• LogD (pH = 7.4): 1.7253093
• Log P: 1.7918833
• 摩尔折射率: 114.0469 cm^3
• 极化性: 37.15689 Å^3
• 极化表面积: 101.97 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: -0.59
• LOG S: -2.69
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5