2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 415338
• Molecular Formular: C13H24N6OS
• Molecular Mass: 312.43426
• Monoisotopic Mass: 312.17323042
• SMILES: n1c(n[nH]c1SCC(=O)N1CCN(CC(C)C)CCC1)N
• Canonical SMILES: CC(CN1CCCN(CC1)C(=O)CSc1[nH]nc(n1)N)C
• InChI: InChI=1S/C13H24N6OS/c1-10(2)8-18-4-3-5-19(7-6-18)11(20)9-21-13-15-12(14)16-17-13/h10H,3-9H2,1-2H3,(H3,14,15,16,17)
• InChIKey: CIBQDPFEITWBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 5-{[2-(4-isobutyl-1,4-diazepan-1-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.449277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1360323
• LogD (pH = 7.4): -0.37945503
• Log P: 0.7116788
• Molar Refractivity: 88.3056 cm^3
• Polarizability: 32.74934 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.66