5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 787225
• Molecular Formular: C19H22N4OS2
• Molecular Mass: 386.53418
• Monoisotopic Mass: 386.12350334
• SMILES: s1c(C2N(Cc3cc4c(nsn4)cc3)CCC2)ccc1C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(s1)C1CCCN1Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H22N4OS2/c1-12(2)20-19(24)18-8-7-17(25-18)16-4-3-9-23(16)11-13-5-6-14-15(10-13)22-26-21-14/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,20,24)
• InChIKey: PFXLWWMFIRCNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-isopropylthiophene-2-carboxamide
• Synonyms: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrrolidinyl]-N-isopropyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3643227
• LogD (pH = 7.4): 3.8971505
• Log P: 4.1413293
• Molar Refractivity: 106.7234 cm^3
• Polarizability: 41.412872 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -5.09
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5