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

• ChemBase ID: 553071
• Molecular Formular: C15H23N7OS
• Molecular Mass: 349.45442
• Monoisotopic Mass: 349.16847939
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H23N7OS/c1-9(2)11-7-12(19-18-11)10-3-5-22(6-4-10)13(23)8-24-15-17-14(16)20-21-15/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H3,16,17,20,21)
• InChIKey: IOFMYAOMGSSPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3517848
• LogD (pH = 7.4): 1.3525609
• Log P: 1.3526092
• Molar Refractivity: 97.8663 cm^3
• Polarizability: 35.722553 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: 1.67
• LOG S: -3.17
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 5