3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 644527
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCc2nc([nH]n2)N)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C20H25N7O/c1-13-4-2-3-5-15(13)16-12-22-25-19(16)14-8-10-27(11-9-14)18(28)7-6-17-23-20(21)26-24-17/h2-5,12,14H,6-11H2,1H3,(H,22,25)(H3,21,23,24,26)
• InChIKey: KGSVQAPONBEQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0259447
• LogD (pH = 7.4): 2.0220826
• Log P: 2.0581214
• Molar Refractivity: 110.8314 cm^3
• Polarizability: 41.70992 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.89
• LOG S: -3.58
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 5