4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole

• ChemBase ID: 619513
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2c(n3nccc3)c(cc(c2)C)C)nnn(c1)C[C@H]1OCCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nnn(c1)C[C@@H]1CCCO1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13-9-14(2)18(23-7-4-6-19-23)16(10-13)17-12-22(21-20-17)11-15-5-3-8-24-15/h4,6-7,9-10,12,15H,3,5,8,11H2,1-2H3/t15-/m0/s1
• InChIKey: GKFCDPCVDHEPFL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-1-[(2S)-oxolan-2-ylmethyl]-1,2,3-triazole
• Synonyms: 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5844991
• LogD (pH = 7.4): 3.5845554
• Log P: 3.584556
• Molar Refractivity: 104.7814 cm^3
• Polarizability: 36.921585 Å^3
• Polar Surface Area: 57.76 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.6
• Polar Surface Area: 57.76 Å^2