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

• ChemBase ID: 688522
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: c1(n(c(nn1)C1CCN(CC2CC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: C1CN(CCC1c1nnc(n1C1CC1)Cn1ncnc1)CC1CC1
• InChI: InChI=1S/C17H25N7/c1-2-13(1)9-22-7-5-14(6-8-22)17-21-20-16(24(17)15-3-4-15)10-23-12-18-11-19-23/h11-15H,1-10H2
• InChIKey: NWDVQKMFFDZFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(cyclopropylmethyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(cyclopropylmethyl)piperidine
• Synonyms: 1-(cyclopropylmethyl)-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7837987
• LogD (pH = 7.4): -1.3046339
• Log P: 0.51281255
• Molar Refractivity: 105.463 cm^3
• Polarizability: 34.839127 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -2.04
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6