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

• ChemBase ID: 776430
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(n(c(nn1)C1CCN(CC1)C(C)C)C1CC1)Cn1nccc1
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H26N6/c1-13(2)21-10-6-14(7-11-21)17-20-19-16(23(17)15-4-5-15)12-22-9-3-8-18-22/h3,8-9,13-15H,4-7,10-12H2,1-2H3
• InChIKey: PHTOWGGBTDPZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0191336
• LogD (pH = 7.4): -0.4347274
• Log P: 1.1921378
• Molar Refractivity: 103.5143 cm^3
• Polarizability: 34.59393 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: 1.18
• LOG S: -1.49
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5