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

• ChemBase ID: 493934
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(onc2C)C)CCC1)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1)C
• InChI: InChI=1S/C18H23N7O2/c1-12-16(13(2)27-22-12)18(26)25-7-4-5-14(9-25)17-21-20-15(23(17)3)10-24-8-6-19-11-24/h6,8,11,14H,4-5,7,9-10H2,1-3H3
• InChIKey: NONDVITVIDHSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96249086
• LogD (pH = 7.4): -0.49772003
• Log P: -0.4370105
• Molar Refractivity: 102.0547 cm^3
• Polarizability: 36.705452 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.1
• LOG S: -2.26
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4