5-[1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 759428
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H17N5O2S/c1-21-12-5-4-10(9-11(12)19-20-21)17(24)22-8-2-3-13(22)14-6-7-15(25-14)16(18)23/h4-7,9,13H,2-3,8H2,1H3,(H2,18,23)
• InChIKey: QZNZYEROAPCJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8089485
• LogD (pH = 7.4): 1.8089497
• Log P: 1.8089494
• Molar Refractivity: 105.7221 cm^3
• Polarizability: 36.129704 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.65
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3