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

• ChemBase ID: 647801
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O2/c1-13-11-16(23-28-13)19(27)24-9-5-14(6-10-24)18-22-21-17(26(18)15-3-4-15)12-25-8-2-7-20-25/h2,7-8,11,14-15H,3-6,9-10,12H2,1H3
• InChIKey: URERALQLTNNXAN-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-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylisoxazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4495088
• LogD (pH = 7.4): 0.4497773
• Log P: 0.44978073
• Molar Refractivity: 115.5083 cm^3
• Polarizability: 37.89496 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.26
• LOG S: -2.21
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5