3-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

• ChemBase ID: 327602
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: c1(n(c(nn1)C1CN(CCC(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H23N7O/c1-20-14(11-22-8-3-6-17-22)18-19-15(20)12-4-2-7-21(10-12)9-5-13(16)23/h3,6,8,12H,2,4-5,7,9-11H2,1H3,(H2,16,23)
• InChIKey: VJAJEWSFUYECRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide
• IUPAC Traditional name: 3-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide
• Synonyms: 3-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.029585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.042991
• LogD (pH = 7.4): -2.3529983
• Log P: -0.9828487
• Molar Refractivity: 99.5879 cm^3
• Polarizability: 32.883488 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -1.77
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 6