4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase ID: 565333
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H27N7O/c1-2-8-19-18(26)23-11-6-14(7-12-23)17-22-21-16(25(17)15-4-5-15)13-24-10-3-9-20-24/h3,9-10,14-15H,2,4-8,11-13H2,1H3,(H,19,26)
• InChIKey: TYYYXEGTIOQMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41483796
• LogD (pH = 7.4): 0.4151067
• Log P: 0.41511014
• Molar Refractivity: 111.4641 cm^3
• Polarizability: 37.363922 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.52
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6