4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine

• ChemBase ID: 713396
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)COC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: COCC1(CC1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H28N6O2/c1-28-13-20(6-7-20)19(27)25-9-4-15(5-10-25)18-23-22-17(26(18)16-2-3-16)12-24-11-8-21-14-24/h8,11,14-16H,2-7,9-10,12-13H2,1H3
• InChIKey: CWMRSXMHSIOADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50429386
• LogD (pH = 7.4): -0.039547782
• Log P: 0.021161111
• Molar Refractivity: 105.9923 cm^3
• Polarizability: 39.89009 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.65
• LOG S: -2.76
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7