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

• ChemBase ID: 333235
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCCC1)C1CC1)Cn1nccc1
• Canonical SMILES: C1CCCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H32N6/c1-2-4-7-18(6-3-1)25-14-10-17(11-15-25)21-24-23-20(27(21)19-8-9-19)16-26-13-5-12-22-26/h5,12-13,17-19H,1-4,6-11,14-16H2
• InChIKey: OCMONGJNIXKMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79177696
• LogD (pH = 7.4): 0.16765215
• Log P: 2.662594
• Molar Refractivity: 119.9621 cm^3
• Polarizability: 41.22998 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.38
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5