N-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase ID: 729100
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)NC2CCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)NC1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-16(12-24-11-8-19-13-24)21-22-17(23)14-6-9-25(10-7-14)18(26)20-15-4-2-3-5-15/h8,11,13-15H,2-7,9-10,12H2,1H3,(H,20,26)
• InChIKey: RYSUTLKSXNEXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclopentyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: N-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4232166
• LogD (pH = 7.4): 0.04155358
• Log P: 0.1022631
• Molar Refractivity: 100.3416 cm^3
• Polarizability: 37.37044 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.59
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4