N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 673375
• 分子式: C15H15F2N5O3
• 平均质量: 351.3081064
• 单一同位素质量: 351.11429581
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3OC(Oc3cc2)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H15F2N5O3/c1-8-18-13(21-20-8)10-3-2-6-22(10)14(23)19-9-4-5-11-12(7-9)25-15(16,17)24-11/h4-5,7,10H,2-3,6H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: UFHZJSRNGXUSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.264078
• LogD (pH = 7.4): 3.2182953
• Log P: 3.2647467
• 摩尔折射率: 81.9397 cm^3
• 极化性: 30.610508 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.27
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 2