N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 501631
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1(c(nnc1)CNC(=O)c1[nH]c2c(c1)scc2)C1CCCCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H19N5OS/c22-16(13-8-14-12(19-13)6-7-23-14)17-9-15-20-18-10-21(15)11-4-2-1-3-5-11/h6-8,10-11,19H,1-5,9H2,(H,17,22)
• InChIKey: QTZGUWCGICJPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6944087
• LogD (pH = 7.4): 1.6931617
• Log P: 1.6945378
• Molar Refractivity: 90.9085 cm^3
• Polarizability: 34.634434 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.11
• LOG S: -5.11
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4