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

• ChemBase ID: 630101
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2onc(c2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N7O/c1-14-11-17(27-23-14)12-24-9-5-15(6-10-24)19-22-21-18(26(19)16-3-4-16)13-25-8-2-7-20-25/h2,7-8,11,15-16H,3-6,9-10,12-13H2,1H3
• InChIKey: LEZCYCHSWDLYSE-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-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.751345
• LogD (pH = 7.4): -0.012632405
• Log P: 0.55914474
• Molar Refractivity: 114.8705 cm^3
• Polarizability: 38.27612 Å^3
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.06
• LOG S: -2.23
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 6