3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 622437
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(c2n(ccn2)CCCC)CC1)N
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H27N7O/c1-2-3-9-24-12-8-19-16(24)13-6-10-23(11-7-13)15(25)5-4-14-20-17(18)22-21-14/h8,12-13H,2-7,9-11H2,1H3,(H3,18,20,21,22)
• InChIKey: DMRNUCMEUJGHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.457743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55235976
• LogD (pH = 7.4): 1.232782
• Log P: 1.3001132
• Molar Refractivity: 98.1885 cm^3
• Polarizability: 36.320797 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.2
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 7