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

• ChemBase ID: 649458
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C18H27N7O/c1-13(2)20-18(26)24-8-5-14(6-9-24)17-22-21-16(25(17)15-3-4-15)11-23-10-7-19-12-23/h7,10,12-15H,3-6,8-9,11H2,1-2H3,(H,20,26)
• InChIKey: KUMWDFMWFUBQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53894615
• LogD (pH = 7.4): -0.07420015
• Log P: -0.013491249
• Molar Refractivity: 100.307 cm^3
• Polarizability: 37.370037 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.35
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5