(3S)-3-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}azepan-2-one

• ChemBase ID: 623968
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(nnc(c1)c1c(Cn2nccc2)cccc1)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1n1nnc(c1)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18-17(8-3-4-9-19-18)24-13-16(21-22-24)15-7-2-1-6-14(15)12-23-11-5-10-20-23/h1-2,5-7,10-11,13,17H,3-4,8-9,12H2,(H,19,25)/t17-/m0/s1
• InChIKey: GRXLZSZRQBNLRT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}azepan-2-one
• IUPAC Traditional name: (3S)-3-{4-[2-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}azepan-2-one
• Synonyms: (3S)-3-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.162554
• LogD (pH = 7.4): 2.1626763
• Log P: 2.162678
• Molar Refractivity: 116.2894 cm^3
• Polarizability: 36.90076 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -2.93
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4