N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 483451
• Molecular Formular: C14H15N7O2S
• Molecular Mass: 345.3796
• Monoisotopic Mass: 345.10079376
• SMILES: n12c(nnc1CCC2)CNC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H15N7O2S/c22-13(15-6-12-19-18-11-2-1-5-21(11)12)10-4-3-9(23-10)7-24-14-16-8-17-20-14/h3-4,8H,1-2,5-7H2,(H,15,22)(H,16,17,20)
• InChIKey: NKTGRVXRWPZXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9821425
• LogD (pH = 7.4): -0.99549645
• Log P: -0.98139524
• Molar Refractivity: 91.8638 cm^3
• Polarizability: 32.62727 Å^3
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.88
• LOG S: -1.43
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6