5-{1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 596390
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: N1(C(=O)Cc2[nH]c(nn2)c2ccccc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c20-18(26)15-9-8-14(27-15)13-7-4-10-24(13)17(25)11-16-21-19(23-22-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,20,26)(H,21,22,23)
• InChIKey: YMLFRUYEWAHRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.352842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6605866
• LogD (pH = 7.4): 1.6565709
• Log P: 1.6607958
• 摩尔折射率: 114.3072 cm^3
• 极化性: 39.18009 Å^3
• 极化表面积: 104.97 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5