3-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 740277
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cn2c(cc(n2)C)N)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H23N7O2/c1-13-10-16(20)25(23-13)12-17(27)24-9-5-6-14(11-24)18-21-22-19(28)26(18)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12,20H2,1H3,(H,22,28)
• InChIKey: ZKQXVJOANOUGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6624901
• LogD (pH = 7.4): 0.6794984
• Log P: 0.68537384
• Molar Refractivity: 114.6309 cm^3
• Polarizability: 39.050323 Å^3
• Polar Surface Area: 108.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.26
• Polar Surface Area: 114.83 Å^2
• Rotatable Bonds: 4