3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-5-tert-butyl-1H-pyrazole

• ChemBase ID: 408834
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1([nH]nc(c1)CN1C[C@H]2N(CCC1)CCC2)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCN2[C@H](C1)CCC2)(C)C
• InChI: InChI=1S/C16H28N4/c1-16(2,3)15-10-13(17-18-15)11-19-7-5-9-20-8-4-6-14(20)12-19/h10,14H,4-9,11-12H2,1-3H3,(H,17,18)/t14-/m0/s1
• InChIKey: KWAAYNDLHXWWEV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-5-tert-butyl-1H-pyrazole
• IUPAC Traditional name: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-5-tert-butyl-1H-pyrazole
• Synonyms: (9aS)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3667508
• LogD (pH = 7.4): -0.7543739
• Log P: 2.1379998
• Molar Refractivity: 84.436 cm^3
• Polarizability: 32.598766 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -1.99
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3