(3S)-3-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]azepan-2-one

• ChemBase ID: 612717
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1(nnc(c2n[nH]c(c2)C(C)(C)C)c1)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1n1nnc(c1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H22N6O/c1-15(2,3)13-8-10(17-19-13)11-9-21(20-18-11)12-6-4-5-7-16-14(12)22/h8-9,12H,4-7H2,1-3H3,(H,16,22)(H,17,19)/t12-/m0/s1
• InChIKey: CECHWBZLSQCNAI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]azepan-2-one
• IUPAC Traditional name: (3S)-3-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1,2,3-triazol-1-yl]azepan-2-one
• Synonyms: (3S)-3-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.860466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1654205
• LogD (pH = 7.4): 2.1654217
• Log P: 2.1654365
• Molar Refractivity: 94.6322 cm^3
• Polarizability: 32.850056 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.0
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3