2-(3-methyl-1,2-oxazol-5-yl)-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 574913
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C18H20N6O2/c1-12-10-16(26-22-12)15-4-3-9-24(15)18(25)20-14-7-5-13(6-8-14)17-21-19-11-23(17)2/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)
• InChIKey: MXOGPLRSKIBIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.902888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0999016
• LogD (pH = 7.4): 1.1002362
• Log P: 1.1002418
• 摩尔折射率: 110.2952 cm^3
• 极化性: 36.461823 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.65
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3