N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 583878
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CC(n1nnc(c1)NC(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C16H24N6OS/c1-13(2)22-12-15(18-19-22)17-16(23)21-7-4-6-20(8-9-21)11-14-5-3-10-24-14/h3,5,10,12-13H,4,6-9,11H2,1-2H3,(H,17,23)
• InChIKey: BYEOISWNQLKMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1-isopropyl-1,2,3-triazol-4-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.868683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026433801
• LogD (pH = 7.4): 1.7117538
• Log P: 2.2840214
• Molar Refractivity: 108.5504 cm^3
• Polarizability: 36.01166 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.27
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4