3-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 838302
• Molecular Formular: C17H28N8O2
• Molecular Mass: 376.45662
• Monoisotopic Mass: 376.23352218
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2cc([nH]n2)N)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H28N8O2/c1-4-24-15(21-25(17(24)27)9-8-22(2)3)12-6-5-7-23(11-12)16(26)13-10-14(18)20-19-13/h10,12H,4-9,11H2,1-3H3,(H3,18,19,20)
• InChIKey: DKCAXZOWJDPIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(5-amino-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}-2-[2-(dimethylamino)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.665815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5712013
• LogD (pH = 7.4): -0.80304915
• Log P: -0.06305238
• Molar Refractivity: 103.5098 cm^3
• Polarizability: 38.270428 Å^3
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.98
• LOG S: -0.71
• Polar Surface Area: 118.07 Å^2
• Rotatable Bonds: 6